2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole

C74H88Br6N2S4 — CID 160651573

IUPAC2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)c(Br)cc2c2cc(Br)c(-c3sccc3Br)cc21.CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21
InChIInChI=1S/C37H43Br4NS2.C37H45Br2NS2/c1-3-5-7-9-11-13-15-25(16-14-12-10-8-6-4-2)42-34-23-28(36-30(38)17-19-43-36)32(40)21-26(34)27-22-33(41)29(24-35(27)42)37-31(39)18-20-44-37;1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37/h17-25H,3-16H2,1-2H3;17-26,29H,3-16H2,1-2H3
InChIKeyRKMMEFNGYDXBOV-UHFFFAOYSA-N
MW1613.22 g/mol
LogP31.16
Rot. Bonds34

About 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole

2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole (PubChem CID 160651573) has the molecular formula C74H88Br6N2S4 and a molecular weight of 1613.22 g/mol. Its IUPAC name is 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole.

Molecular Properties

Compound Name2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
PubChem CID160651573
Molecular FormulaC74H88Br6N2S4
Molecular Weight1613.22 g/mol
Exact Mass1606.09
IUPAC Name2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)c(Br)cc2c2cc(Br)c(-c3sccc3Br)cc21.CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21
InChIInChI=1S/C37H43Br4NS2.C37H45Br2NS2/c1-3-5-7-9-11-13-15-25(16-14-12-10-8-6-4-2)42-34-23-28(36-30(38)17-19-43-36)32(40)21-26(34)27-22-33(41)29(24-35(27)42)37-31(39)18-20-44-37;1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37/h17-25H,3-16H2,1-2H3;17-26,29H,3-16H2,1-2H3
InChIKeyRKMMEFNGYDXBOV-UHFFFAOYSA-N
XLogP31.16
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001613.22
LogP ≤ 531.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole with MolForge

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Related Compounds

7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 67247093
1-(3-bromothiophen-2-yl)tridecan-1-amine
CID 115846566
4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102583438
2-[9-(8-azidooctyl)-7-methylcarbazol-2-yl]-9-heptadecan-9-yl-7-methylcarbazole;2-[9-(8-bromooctyl)-7-methylcarbazol-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 159352214
2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500615
5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217084
1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine
CID 80534752
5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
CID 121344575
1-(3-bromothiophen-2-yl)-N-ethylundecan-1-amine
CID 115845930
4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122365492
5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione
CID 106019468
10,21-di(tridecan-7-yl)-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1(26),2(17),3(14),4,6,8(28),12,15,18,23(27),24-undecaene-9,11,20,22-tetrone
CID 10605260

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
The IUPAC name of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole (CID 160651573) is 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole.
What is the SMILES notation for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
The canonical SMILES for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole is CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)c(Br)cc2c2cc(Br)c(-c3sccc3Br)cc21.CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21.
What is the InChIKey of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
The InChIKey is RKMMEFNGYDXBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Br4NS2.C37H45Br2NS2/c1-3-5-7-9-11-13-15-25(16-14-12-10-8-6-4-2)42-34-23-28(36-30(38)17-19-43-36)32(40)21-26(34)27-22-33(41)29(24-35(27)42)37-31(39)18-20-44-37;1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37/h17-25H,3-16H2,1-2H3;17-26,29H,3-16H2,1-2H3.
What are the key properties of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole has a molecular weight of 1613.22 g/mol, XLogP of 31.16, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole is sourced from PubChem (CID 160651573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).