3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole

C38H40Br2N2 — CID 139088492

IUPAC3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
SMILESCCCCCCn1c2ccc(Br)cc2c2cc(/C=C/c3ccc4c(c3)c3cc(Br)ccc3n4CCCCCC)ccc21
InChIInChI=1S/C38H40Br2N2/c1-3-5-7-9-21-41-35-17-13-27(23-31(35)33-25-29(39)15-19-37(33)41)11-12-28-14-18-36-32(24-28)34-26-30(40)16-20-38(34)42(36)22-10-8-6-4-2/h11-20,23-26H,3-10,21-22H2,1-2H3/b12-11+
InChIKeyXNDWNVIAEHSHMO-VAWYXSNFSA-N
MW684.56 g/mol
LogP12.76
Rot. Bonds12

About 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole

3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole (PubChem CID 139088492) has the molecular formula C38H40Br2N2 and a molecular weight of 684.56 g/mol. Its IUPAC name is 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole.

Molecular Properties

Compound Name3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
PubChem CID139088492
Molecular FormulaC38H40Br2N2
Molecular Weight684.56 g/mol
Exact Mass682.16
IUPAC Name3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
SMILESCCCCCCn1c2ccc(Br)cc2c2cc(/C=C/c3ccc4c(c3)c3cc(Br)ccc3n4CCCCCC)ccc21
InChIInChI=1S/C38H40Br2N2/c1-3-5-7-9-21-41-35-17-13-27(23-31(35)33-25-29(39)15-19-37(33)41)11-12-28-14-18-36-32(24-28)34-26-30(40)16-20-38(34)42(36)22-10-8-6-4-2/h11-20,23-26H,3-10,21-22H2,1-2H3/b12-11+
InChIKeyXNDWNVIAEHSHMO-VAWYXSNFSA-N
XLogP12.76
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.56
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-9-hexylcarbazol-3-yl)-N-[4-[(6-bromo-9-hexylcarbazol-3-yl)methylideneamino]phenyl]methanimine
CID 101382330
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
2,7-dibromo-9-tetracontylcarbazole
CID 141357666
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 162660394
2,7-dibromo-10-butylacridin-9-one
CID 86036844
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
6-bromo-1-pentylquinazoline-2,4-dione
CID 141462501
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
CID 58937437
2,8-dibromo-5,11-dihexyl-6,12-diphenylindolo[3,2-b]carbazole
CID 56851506

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole?
The IUPAC name of 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole (CID 139088492) is 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole.
What is the SMILES notation for 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole?
The canonical SMILES for 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole is CCCCCCn1c2ccc(Br)cc2c2cc(/C=C/c3ccc4c(c3)c3cc(Br)ccc3n4CCCCCC)ccc21.
What is the InChIKey of 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole?
The InChIKey is XNDWNVIAEHSHMO-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H40Br2N2/c1-3-5-7-9-21-41-35-17-13-27(23-31(35)33-25-29(39)15-19-37(33)41)11-12-28-14-18-36-32(24-28)34-26-30(40)16-20-38(34)42(36)22-10-8-6-4-2/h11-20,23-26H,3-10,21-22H2,1-2H3/b12-11+.
What are the key properties of 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole?
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole has a molecular weight of 684.56 g/mol, XLogP of 12.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole is sourced from PubChem (CID 139088492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).