17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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

C134H80N4O4S2 — CID 159005873

IUPAC17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21.c1ccc2cc(-c3ccc4c5ccc(-c6ccc7ccccc7c6)cc5c5nc6c(-c7cccc8c7oc7ccccc78)sc(-c7cccc8c7oc7ccccc78)c6nc5c4c3)ccc2c1
InChIInChI=1S/C72H46N2O2S.C62H34N2O2S/c1-71(2)57-17-9-5-13-47(57)49-29-23-41(35-59(49)71)39-21-27-45-46-28-22-40(42-24-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-42)34-56(46)66-65(55(45)33-39)73-67-68(74-66)70(44-26-32-54-52-16-8-12-20-62(52)76-64(54)38-44)77-69(67)43-25-31-53-51-15-7-11-19-61(51)75-63(53)37-43;1-3-13-37-31-39(25-23-35(37)11-1)41-27-29-43-44-30-28-42(40-26-24-36-12-2-4-14-38(36)32-40)34-52(44)56-55(51(43)33-41)63-57-58(64-56)62(50-20-10-18-48-46-16-6-8-22-54(46)66-60(48)50)67-61(57)49-19-9-17-47-45-15-5-7-21-53(45)65-59(47)49/h5-38H,1-4H3;1-34H
InChIKeyJRXKBEQCDXJCHJ-UHFFFAOYSA-N
MW1874.27 g/mol
LogP38.15
Rot. Bonds8

About 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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

17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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 (PubChem CID 159005873) has the molecular formula C134H80N4O4S2 and a molecular weight of 1874.27 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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.

Molecular Properties

Compound Name17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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
PubChem CID159005873
Molecular FormulaC134H80N4O4S2
Molecular Weight1874.27 g/mol
Exact Mass1872.56
IUPAC Name17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21.c1ccc2cc(-c3ccc4c5ccc(-c6ccc7ccccc7c6)cc5c5nc6c(-c7cccc8c7oc7ccccc78)sc(-c7cccc8c7oc7ccccc78)c6nc5c4c3)ccc2c1
InChIInChI=1S/C72H46N2O2S.C62H34N2O2S/c1-71(2)57-17-9-5-13-47(57)49-29-23-41(35-59(49)71)39-21-27-45-46-28-22-40(42-24-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-42)34-56(46)66-65(55(45)33-39)73-67-68(74-66)70(44-26-32-54-52-16-8-12-20-62(52)76-64(54)38-44)77-69(67)43-25-31-53-51-15-7-11-19-61(51)75-63(53)37-43;1-3-13-37-31-39(25-23-35(37)11-1)41-27-29-43-44-30-28-42(40-26-24-36-12-2-4-14-38(36)32-40)34-52(44)56-55(51(43)33-41)63-57-58(64-56)62(50-20-10-18-48-46-16-6-8-22-54(46)66-60(48)50)67-61(57)49-19-9-17-47-45-15-5-7-21-53(45)65-59(47)49/h5-38H,1-4H3;1-34H
InChIKeyJRXKBEQCDXJCHJ-UHFFFAOYSA-N
XLogP38.15
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001874.27
LogP ≤ 538.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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?
The IUPAC name of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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 (CID 159005873) is 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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.
What is the SMILES notation for 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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?
The canonical SMILES for 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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 is CC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21.c1ccc2cc(-c3ccc4c5ccc(-c6ccc7ccccc7c6)cc5c5nc6c(-c7cccc8c7oc7ccccc78)sc(-c7cccc8c7oc7ccccc78)c6nc5c4c3)ccc2c1.
What is the InChIKey of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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?
The InChIKey is JRXKBEQCDXJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N2O2S.C62H34N2O2S/c1-71(2)57-17-9-5-13-47(57)49-29-23-41(35-59(49)71)39-21-27-45-46-28-22-40(42-24-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-42)34-56(46)66-65(55(45)33-39)73-67-68(74-66)70(44-26-32-54-52-16-8-12-20-62(52)76-64(54)38-44)77-69(67)43-25-31-53-51-15-7-11-19-61(51)75-63(53)37-43;1-3-13-37-31-39(25-23-35(37)11-1)41-27-29-43-44-30-28-42(40-26-24-36-12-2-4-14-38(36)32-40)34-52(44)56-55(51(43)33-41)63-57-58(64-56)62(50-20-10-18-48-46-16-6-8-22-54(46)66-60(48)50)67-61(57)49-19-9-17-47-45-15-5-7-21-53(45)65-59(47)49/h5-38H,1-4H3;1-34H.
What are the key properties of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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?
17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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 has a molecular weight of 1874.27 g/mol, XLogP of 38.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-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;17,19-di(dibenzofuran-4-yl)-4,11-dinaphthalen-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 is sourced from PubChem (CID 159005873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).