5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole

C114H78BBrN2O2 — CID 157217640

IUPAC5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole
SMILESBrc1ccc2c(c1)c1ccccc1c1c3ccccc3c3ccccc3c21.CC1(C)OB(c2cc3c(c4ccccc24)c2ccc(-c4ccccc4)cc2n3-c2ccccc2)OC1(C)C.c1ccc(-c2ccc3c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5c5c7ccccc7c7ccccc7c65)cc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C54H33N.C34H30BNO2.C26H15Br/c1-3-15-34(16-4-1)35-27-30-47-50(32-35)55(37-17-5-2-6-18-37)51-33-48(40-21-9-11-23-42(40)52(47)51)36-28-29-46-49(31-36)41-22-10-14-26-45(41)53-43-24-12-7-19-38(43)39-20-8-13-25-44(39)54(46)53;1-33(2)34(3,4)38-35(37-33)29-22-31-32(27-18-12-11-17-26(27)29)28-20-19-24(23-13-7-5-8-14-23)21-30(28)36(31)25-15-9-6-10-16-25;27-16-13-14-23-24(15-16)19-9-3-6-12-22(19)25-20-10-4-1-7-17(20)18-8-2-5-11-21(18)26(23)25/h1-33H;5-22H,1-4H3;1-15H
InChIKeyASPJLRBLGYTSMA-UHFFFAOYSA-N
MW1598.61 g/mol
LogP31.16
Rot. Bonds6

About 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole

5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole (PubChem CID 157217640) has the molecular formula C114H78BBrN2O2 and a molecular weight of 1598.61 g/mol. Its IUPAC name is 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole.

Molecular Properties

Compound Name5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole
PubChem CID157217640
Molecular FormulaC114H78BBrN2O2
Molecular Weight1598.61 g/mol
Exact Mass1596.53
IUPAC Name5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole
SMILESBrc1ccc2c(c1)c1ccccc1c1c3ccccc3c3ccccc3c21.CC1(C)OB(c2cc3c(c4ccccc24)c2ccc(-c4ccccc4)cc2n3-c2ccccc2)OC1(C)C.c1ccc(-c2ccc3c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5c5c7ccccc7c7ccccc7c65)cc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C54H33N.C34H30BNO2.C26H15Br/c1-3-15-34(16-4-1)35-27-30-47-50(32-35)55(37-17-5-2-6-18-37)51-33-48(40-21-9-11-23-42(40)52(47)51)36-28-29-46-49(31-36)41-22-10-14-26-45(41)53-43-24-12-7-19-38(43)39-20-8-13-25-44(39)54(46)53;1-33(2)34(3,4)38-35(37-33)29-22-31-32(27-18-12-11-17-26(27)29)28-20-19-24(23-13-7-5-8-14-23)21-30(28)36(31)25-15-9-6-10-16-25;27-16-13-14-23-24(15-16)19-9-3-6-12-22(19)25-20-10-4-1-7-17(20)18-8-2-5-11-21(18)26(23)25/h1-33H;5-22H,1-4H3;1-15H
InChIKeyASPJLRBLGYTSMA-UHFFFAOYSA-N
XLogP31.16
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.61
LogP ≤ 531.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole with MolForge

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Related Compounds

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4-(6-bromopyren-1-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline;4-(6-bromopyren-1-yl)-2,5-dimethyl-N,N-diphenylaniline;N-[4-(6-bromopyren-1-yl)phenyl]-N,9-diphenylcarbazol-3-amine
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9-Bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
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9-Bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;methane;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
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CID 163599667

Frequently Asked Questions

What is the IUPAC name of 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole?
The IUPAC name of 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole (CID 157217640) is 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole.
What is the SMILES notation for 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole?
The canonical SMILES for 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole is Brc1ccc2c(c1)c1ccccc1c1c3ccccc3c3ccccc3c21.CC1(C)OB(c2cc3c(c4ccccc24)c2ccc(-c4ccccc4)cc2n3-c2ccccc2)OC1(C)C.c1ccc(-c2ccc3c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5c5c7ccccc7c7ccccc7c65)cc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole?
The InChIKey is ASPJLRBLGYTSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N.C34H30BNO2.C26H15Br/c1-3-15-34(16-4-1)35-27-30-47-50(32-35)55(37-17-5-2-6-18-37)51-33-48(40-21-9-11-23-42(40)52(47)51)36-28-29-46-49(31-36)41-22-10-14-26-45(41)53-43-24-12-7-19-38(43)39-20-8-13-25-44(39)54(46)53;1-33(2)34(3,4)38-35(37-33)29-22-31-32(27-18-12-11-17-26(27)29)28-20-19-24(23-13-7-5-8-14-23)21-30(28)36(31)25-15-9-6-10-16-25;27-16-13-14-23-24(15-16)19-9-3-6-12-22(19)25-20-10-4-1-7-17(20)18-8-2-5-11-21(18)26(23)25/h1-33H;5-22H,1-4H3;1-15H.
What are the key properties of 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole?
5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole has a molecular weight of 1598.61 g/mol, XLogP of 31.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole is sourced from PubChem (CID 157217640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).