6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene

C54H45Br6N3 — CID 134947059

IUPAC6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene
SMILESCCCCn1c2cc3ccc4cc5c(cc4Br)c4cc(Br)c(ccc6cc7c(cc6Br)c6cc(Br)c(ccc8cc1c(cc8Br)c2cc3Br)cc6n7CCCC)cc4n5CCCC
InChIInChI=1S/C54H45Br6N3/c1-4-7-16-61-49-19-31-10-12-33-21-51-39(27-45(33)57)41-29-47(59)35(23-53(41)62(51)17-8-5-2)14-15-36-24-54-42(30-48(36)60)40-28-46(58)34(22-52(40)63(54)18-9-6-3)13-11-32-20-50(61)38(26-44(32)56)37(49)25-43(31)55/h10-15,19-30H,4-9,16-18H2,1-3H3/b12-10-,13-11-,15-14+,31-10-,32-11-,33-12-,34-13+,35-14-,36-15-
InChIKeyKPNGBCAOCAVDDG-RBVXSXNNSA-N
MW1215.40 g/mol
LogP20.13
Rot. Bonds9

About 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene

6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene (PubChem CID 134947059) has the molecular formula C54H45Br6N3 and a molecular weight of 1215.40 g/mol. Its IUPAC name is 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene.

Molecular Properties

Compound Name6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene
PubChem CID134947059
Molecular FormulaC54H45Br6N3
Molecular Weight1215.40 g/mol
Exact Mass1208.87
IUPAC Name6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene
SMILESCCCCn1c2cc3ccc4cc5c(cc4Br)c4cc(Br)c(ccc6cc7c(cc6Br)c6cc(Br)c(ccc8cc1c(cc8Br)c2cc3Br)cc6n7CCCC)cc4n5CCCC
InChIInChI=1S/C54H45Br6N3/c1-4-7-16-61-49-19-31-10-12-33-21-51-39(27-45(33)57)41-29-47(59)35(23-53(41)62(51)17-8-5-2)14-15-36-24-54-42(30-48(36)60)40-28-46(58)34(22-52(40)63(54)18-9-6-3)13-11-32-20-50(61)38(26-44(32)56)37(49)25-43(31)55/h10-15,19-30H,4-9,16-18H2,1-3H3/b12-10-,13-11-,15-14+,31-10-,32-11-,33-12-,34-13+,35-14-,36-15-
InChIKeyKPNGBCAOCAVDDG-RBVXSXNNSA-N
XLogP20.13
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.40
LogP ≤ 520.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene with MolForge

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Related Compounds

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6-bromo-9-ethyl-1,4-dimethyl-9H-carbazole
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N-(4-tert-Butylphenyl)methyl-3,6-dibromocarbazole
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3,3'-Bi-9H-carbazole, 6-bromo-9,9'-diphenyl-
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3,8,13-Tribromo-5,10,15-trihexyl-10,15-dihydro-5H-diindolo[3,2-a:3',2'-c]carbazole
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3,6-Dibromo-9-(4-vinylbenzyl)-9h-carbazole
CID 129852905
3,6-Dibromo-9-[4-(3,6-dibromocarbazol-9-yl)phenyl]carbazole
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CID 139052922

Frequently Asked Questions

What is the IUPAC name of 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene?
The IUPAC name of 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene (CID 134947059) is 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene.
What is the SMILES notation for 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene?
The canonical SMILES for 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene is CCCCn1c2cc3ccc4cc5c(cc4Br)c4cc(Br)c(ccc6cc7c(cc6Br)c6cc(Br)c(ccc8cc1c(cc8Br)c2cc3Br)cc6n7CCCC)cc4n5CCCC.
What is the InChIKey of 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene?
The InChIKey is KPNGBCAOCAVDDG-RBVXSXNNSA-N. The full InChI is InChI=1S/C54H45Br6N3/c1-4-7-16-61-49-19-31-10-12-33-21-51-39(27-45(33)57)41-29-47(59)35(23-53(41)62(51)17-8-5-2)14-15-36-24-54-42(30-48(36)60)40-28-46(58)34(22-52(40)63(54)18-9-6-3)13-11-32-20-50(61)38(26-44(32)56)37(49)25-43(31)55/h10-15,19-30H,4-9,16-18H2,1-3H3/b12-10-,13-11-,15-14+,31-10-,32-11-,33-12-,34-13+,35-14-,36-15-.
What are the key properties of 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene?
6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene has a molecular weight of 1215.40 g/mol, XLogP of 20.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,19,24,32,37-hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene is sourced from PubChem (CID 134947059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).