4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C300H206Br2Cl2F6N8O4S4 — CID 159848098

IUPAC4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESBrc1ccccc1-c1ccc2c3ccc(-c4ccccc4Br)cc3c3nc4c(-c5ccc6oc7ccccc7c6c5)sc(-c5ccc6oc7ccccc7c6c5)c4nc3c2c1.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7cc(F)cc(F)c7)ccc6c6ccc(-c7cc(F)cc(F)c7)cc6c5nc34)cccc21.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(Cl)cc7)ccc6c6ccc(-c7ccc(Cl)cc7)cc6c5nc34)cccc21.Fc1ccc(-c2ccc3c4ccc(-c5ccc(F)cc5)cc4c4nc5c(-c6ccc7c(c6)oc6ccccc67)sc(-c6ccc7c(c6)oc6ccccc67)c5nc4c3c2)cc1
InChIInChI=1S/C96H76Cl2N2S.C96H74F4N2S.C54H28Br2N2O2S.C54H28F2N2O2S/c1-91(2,3)57-33-43-65-66-44-34-58(92(4,5)6)50-80(66)95(79(65)49-57)75-23-15-13-19-69(75)83-71(21-17-25-77(83)95)89-87-88(100-86-74-48-56(54-29-39-62(98)40-30-54)32-42-64(74)63-41-31-55(47-73(63)85(86)99-87)53-27-37-61(97)38-28-53)90(101-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)96(78)81-51-59(93(7,8)9)35-45-67(81)68-46-36-60(52-82(68)96)94(10,11)12;1-91(2,3)55-29-35-65-66-36-30-56(92(4,5)6)46-80(66)95(79(65)45-55)75-23-15-13-19-69(75)83-71(21-17-25-77(83)95)89-87-88(102-86-74-44-52(54-41-61(99)50-62(100)42-54)28-34-64(74)63-33-27-51(43-73(63)85(86)101-87)53-39-59(97)49-60(98)40-53)90(103-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)96(78)81-47-57(93(7,8)9)31-37-67(81)68-38-32-58(48-82(68)96)94(10,11)12;55-43-13-5-1-9-33(43)29-17-21-35-36-22-18-30(34-10-2-6-14-44(34)56)26-42(36)50-49(41(35)25-29)57-51-52(58-50)54(32-20-24-48-40(28-32)38-12-4-8-16-46(38)60-48)61-53(51)31-19-23-47-39(27-31)37-11-3-7-15-45(37)59-47;55-35-17-9-29(10-18-35)31-13-21-37-38-22-14-32(30-11-19-36(56)20-12-30)26-44(38)50-49(43(37)25-31)57-51-52(58-50)54(34-16-24-42-40-6-2-4-8-46(40)60-48(42)28-34)61-53(51)33-15-23-41-39-5-1-3-7-45(39)59-47(41)27-33/h13-52H,1-12H3;13-50H,1-12H3;2*1-28H
InChIKeyNPONFOYUQGTWLL-UHFFFAOYSA-N
MW4459.97 g/mol
LogP86.29
Rot. Bonds16

About 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 159848098) has the molecular formula C300H206Br2Cl2F6N8O4S4 and a molecular weight of 4459.97 g/mol. Its IUPAC name is 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID159848098
Molecular FormulaC300H206Br2Cl2F6N8O4S4
Molecular Weight4459.97 g/mol
Exact Mass4453.27
IUPAC Name4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESBrc1ccccc1-c1ccc2c3ccc(-c4ccccc4Br)cc3c3nc4c(-c5ccc6oc7ccccc7c6c5)sc(-c5ccc6oc7ccccc7c6c5)c4nc3c2c1.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7cc(F)cc(F)c7)ccc6c6ccc(-c7cc(F)cc(F)c7)cc6c5nc34)cccc21.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(Cl)cc7)ccc6c6ccc(-c7ccc(Cl)cc7)cc6c5nc34)cccc21.Fc1ccc(-c2ccc3c4ccc(-c5ccc(F)cc5)cc4c4nc5c(-c6ccc7c(c6)oc6ccccc67)sc(-c6ccc7c(c6)oc6ccccc67)c5nc4c3c2)cc1
InChIInChI=1S/C96H76Cl2N2S.C96H74F4N2S.C54H28Br2N2O2S.C54H28F2N2O2S/c1-91(2,3)57-33-43-65-66-44-34-58(92(4,5)6)50-80(66)95(79(65)49-57)75-23-15-13-19-69(75)83-71(21-17-25-77(83)95)89-87-88(100-86-74-48-56(54-29-39-62(98)40-30-54)32-42-64(74)63-41-31-55(47-73(63)85(86)99-87)53-27-37-61(97)38-28-53)90(101-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)96(78)81-51-59(93(7,8)9)35-45-67(81)68-46-36-60(52-82(68)96)94(10,11)12;1-91(2,3)55-29-35-65-66-36-30-56(92(4,5)6)46-80(66)95(79(65)45-55)75-23-15-13-19-69(75)83-71(21-17-25-77(83)95)89-87-88(102-86-74-44-52(54-41-61(99)50-62(100)42-54)28-34-64(74)63-33-27-51(43-73(63)85(86)101-87)53-39-59(97)49-60(98)40-53)90(103-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)96(78)81-47-57(93(7,8)9)31-37-67(81)68-38-32-58(48-82(68)96)94(10,11)12;55-43-13-5-1-9-33(43)29-17-21-35-36-22-18-30(34-10-2-6-14-44(34)56)26-42(36)50-49(41(35)25-29)57-51-52(58-50)54(32-20-24-48-40(28-32)38-12-4-8-16-46(38)60-48)61-53(51)31-19-23-47-39(27-31)37-11-3-7-15-45(37)59-47;55-35-17-9-29(10-18-35)31-13-21-37-38-22-14-32(30-11-19-36(56)20-12-30)26-44(38)50-49(43(37)25-31)57-51-52(58-50)54(34-16-24-42-40-6-2-4-8-46(40)60-48(42)28-34)61-53(51)33-15-23-41-39-5-1-3-7-45(39)59-47(41)27-33/h13-52H,1-12H3;13-50H,1-12H3;2*1-28H
InChIKeyNPONFOYUQGTWLL-UHFFFAOYSA-N
XLogP86.29
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms326
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004459.97
LogP ≤ 586.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 159848098) is 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is Brc1ccccc1-c1ccc2c3ccc(-c4ccccc4Br)cc3c3nc4c(-c5ccc6oc7ccccc7c6c5)sc(-c5ccc6oc7ccccc7c6c5)c4nc3c2c1.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7cc(F)cc(F)c7)ccc6c6ccc(-c7cc(F)cc(F)c7)cc6c5nc34)cccc21.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(Cl)cc7)ccc6c6ccc(-c7ccc(Cl)cc7)cc6c5nc34)cccc21.Fc1ccc(-c2ccc3c4ccc(-c5ccc(F)cc5)cc4c4nc5c(-c6ccc7c(c6)oc6ccccc67)sc(-c6ccc7c(c6)oc6ccccc67)c5nc4c3c2)cc1.
What is the InChIKey of 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is NPONFOYUQGTWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H76Cl2N2S.C96H74F4N2S.C54H28Br2N2O2S.C54H28F2N2O2S/c1-91(2,3)57-33-43-65-66-44-34-58(92(4,5)6)50-80(66)95(79(65)49-57)75-23-15-13-19-69(75)83-71(21-17-25-77(83)95)89-87-88(100-86-74-48-56(54-29-39-62(98)40-30-54)32-42-64(74)63-41-31-55(47-73(63)85(86)99-87)53-27-37-61(97)38-28-53)90(101-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)96(78)81-51-59(93(7,8)9)35-45-67(81)68-46-36-60(52-82(68)96)94(10,11)12;1-91(2,3)55-29-35-65-66-36-30-56(92(4,5)6)46-80(66)95(79(65)45-55)75-23-15-13-19-69(75)83-71(21-17-25-77(83)95)89-87-88(102-86-74-44-52(54-41-61(99)50-62(100)42-54)28-34-64(74)63-33-27-51(43-73(63)85(86)101-87)53-39-59(97)49-60(98)40-53)90(103-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)96(78)81-47-57(93(7,8)9)31-37-67(81)68-38-32-58(48-82(68)96)94(10,11)12;55-43-13-5-1-9-33(43)29-17-21-35-36-22-18-30(34-10-2-6-14-44(34)56)26-42(36)50-49(41(35)25-29)57-51-52(58-50)54(32-20-24-48-40(28-32)38-12-4-8-16-46(38)60-48)61-53(51)31-19-23-47-39(27-31)37-11-3-7-15-45(37)59-47;55-35-17-9-29(10-18-35)31-13-21-37-38-22-14-32(30-11-19-36(56)20-12-30)26-44(38)50-49(43(37)25-31)57-51-52(58-50)54(34-16-24-42-40-6-2-4-8-46(40)60-48(42)28-34)61-53(51)33-15-23-41-39-5-1-3-7-45(39)59-47(41)27-33/h13-52H,1-12H3;13-50H,1-12H3;2*1-28H.
What are the key properties of 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 4459.97 g/mol, XLogP of 86.29, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(2-bromophenyl)-17,19-di(dibenzofuran-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis(4-chlorophenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzofuran-3-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 159848098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).