9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole

C46H41N — CID 58937437

IUPAC9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
SMILESCCCCCCn1c2cc(/C=C/c3ccc(-c4ccccc4)cc3)ccc2c2ccc(/C=C/c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C46H41N/c1-2-3-4-11-32-47-45-33-37(18-16-35-20-26-41(27-21-35)39-12-7-5-8-13-39)24-30-43(45)44-31-25-38(34-46(44)47)19-17-36-22-28-42(29-23-36)40-14-9-6-10-15-40/h5-10,12-31,33-34H,2-4,11,32H2,1H3/b18-16+,19-17+
InChIKeyIRDMMMSOVGQORJ-YWNVXTCZSA-N
MW607.84 g/mol
LogP13.05
Rot. Bonds11

About 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole

9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole (PubChem CID 58937437) has the molecular formula C46H41N and a molecular weight of 607.84 g/mol. Its IUPAC name is 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole.

Molecular Properties

Compound Name9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
PubChem CID58937437
Molecular FormulaC46H41N
Molecular Weight607.84 g/mol
Exact Mass607.32
IUPAC Name9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
SMILESCCCCCCn1c2cc(/C=C/c3ccc(-c4ccccc4)cc3)ccc2c2ccc(/C=C/c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C46H41N/c1-2-3-4-11-32-47-45-33-37(18-16-35-20-26-41(27-21-35)39-12-7-5-8-13-39)24-30-43(45)44-31-25-38(34-46(44)47)19-17-36-22-28-42(29-23-36)40-14-9-6-10-15-40/h5-10,12-31,33-34H,2-4,11,32H2,1H3/b18-16+,19-17+
InChIKeyIRDMMMSOVGQORJ-YWNVXTCZSA-N
XLogP13.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
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-octylcarbazole-2-carbaldehyde
CID 71623415
benzene;9-octylcarbazole
CID 175067369
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine
CID 102402065
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
CID 59500103
15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242771

Frequently Asked Questions

What is the IUPAC name of 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole?
The IUPAC name of 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole (CID 58937437) is 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole.
What is the SMILES notation for 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole?
The canonical SMILES for 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole is CCCCCCn1c2cc(/C=C/c3ccc(-c4ccccc4)cc3)ccc2c2ccc(/C=C/c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole?
The InChIKey is IRDMMMSOVGQORJ-YWNVXTCZSA-N. The full InChI is InChI=1S/C46H41N/c1-2-3-4-11-32-47-45-33-37(18-16-35-20-26-41(27-21-35)39-12-7-5-8-13-39)24-30-43(45)44-31-25-38(34-46(44)47)19-17-36-22-28-42(29-23-36)40-14-9-6-10-15-40/h5-10,12-31,33-34H,2-4,11,32H2,1H3/b18-16+,19-17+.
What are the key properties of 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole?
9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole has a molecular weight of 607.84 g/mol, XLogP of 13.05, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole is sourced from PubChem (CID 58937437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).