6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C198H252B2Br2N2O4S4 — CID 157422793

IUPAC6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(Br)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(Br)sc2-4)cc1.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(-c3ccc5c6ccc(C)cc6n(CCCCCCCC)c5c3)sc2-4)cc1.CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C94H117NS2.C72H88Br2S2.C32H47B2NO4/c1-8-13-18-23-28-33-38-71-43-52-76(53-44-71)93(77-54-45-72(46-55-77)39-34-29-24-19-14-9-2)84-67-83-85(66-82(84)91-86(93)64-70(7)96-91)94(78-56-47-73(48-57-78)40-35-30-25-20-15-10-3,79-58-49-74(50-59-79)41-36-31-26-21-16-11-4)87-68-90(97-92(83)87)75-51-61-81-80-60-42-69(6)63-88(80)95(89(81)65-75)62-37-32-27-22-17-12-5;1-5-9-13-17-21-25-29-53-33-41-57(42-34-53)71(58-43-35-54(36-44-58)30-26-22-18-14-10-6-2)63-49-62-64(50-61(63)69-65(71)51-67(73)75-69)72(66-52-68(74)76-70(62)66,59-45-37-55(38-46-59)31-27-23-19-15-11-7-3)60-47-39-56(40-48-60)32-28-24-20-16-12-8-4;1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h42-61,63-68H,8-41,62H2,1-7H3;33-52H,5-32H2,1-4H3;16-19,21-22H,10-15,20H2,1-9H3
InChIKeyBPPKSLDLEXLIDM-UHFFFAOYSA-N
MW3033.90 g/mol
LogP59.33
Rot. Bonds81

About 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 157422793) has the molecular formula C198H252B2Br2N2O4S4 and a molecular weight of 3033.90 g/mol. Its IUPAC name is 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID157422793
Molecular FormulaC198H252B2Br2N2O4S4
Molecular Weight3033.90 g/mol
Exact Mass3029.70
IUPAC Name6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(Br)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(Br)sc2-4)cc1.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(-c3ccc5c6ccc(C)cc6n(CCCCCCCC)c5c3)sc2-4)cc1.CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C94H117NS2.C72H88Br2S2.C32H47B2NO4/c1-8-13-18-23-28-33-38-71-43-52-76(53-44-71)93(77-54-45-72(46-55-77)39-34-29-24-19-14-9-2)84-67-83-85(66-82(84)91-86(93)64-70(7)96-91)94(78-56-47-73(48-57-78)40-35-30-25-20-15-10-3,79-58-49-74(50-59-79)41-36-31-26-21-16-11-4)87-68-90(97-92(83)87)75-51-61-81-80-60-42-69(6)63-88(80)95(89(81)65-75)62-37-32-27-22-17-12-5;1-5-9-13-17-21-25-29-53-33-41-57(42-34-53)71(58-43-35-54(36-44-58)30-26-22-18-14-10-6-2)63-49-62-64(50-61(63)69-65(71)51-67(73)75-69)72(66-52-68(74)76-70(62)66,59-45-37-55(38-46-59)31-27-23-19-15-11-7-3)60-47-39-56(40-48-60)32-28-24-20-16-12-8-4;1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h42-61,63-68H,8-41,62H2,1-7H3;33-52H,5-32H2,1-4H3;16-19,21-22H,10-15,20H2,1-9H3
InChIKeyBPPKSLDLEXLIDM-UHFFFAOYSA-N
XLogP59.33
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds81
Heavy Atoms212
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003033.90
LogP ≤ 559.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 157422793) is 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(Br)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(Br)sc2-4)cc1.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(-c3ccc5c6ccc(C)cc6n(CCCCCCCC)c5c3)sc2-4)cc1.CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is BPPKSLDLEXLIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H117NS2.C72H88Br2S2.C32H47B2NO4/c1-8-13-18-23-28-33-38-71-43-52-76(53-44-71)93(77-54-45-72(46-55-77)39-34-29-24-19-14-9-2)84-67-83-85(66-82(84)91-86(93)64-70(7)96-91)94(78-56-47-73(48-57-78)40-35-30-25-20-15-10-3,79-58-49-74(50-59-79)41-36-31-26-21-16-11-4)87-68-90(97-92(83)87)75-51-61-81-80-60-42-69(6)63-88(80)95(89(81)65-75)62-37-32-27-22-17-12-5;1-5-9-13-17-21-25-29-53-33-41-57(42-34-53)71(58-43-35-54(36-44-58)30-26-22-18-14-10-6-2)63-49-62-64(50-61(63)69-65(71)51-67(73)75-69)72(66-52-68(74)76-70(62)66,59-45-37-55(38-46-59)31-27-23-19-15-11-7-3)60-47-39-56(40-48-60)32-28-24-20-16-12-8-4;1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h42-61,63-68H,8-41,62H2,1-7H3;33-52H,5-32H2,1-4H3;16-19,21-22H,10-15,20H2,1-9H3.
What are the key properties of 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 3033.90 g/mol, XLogP of 59.33, 81 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 157422793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).