3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole

C48H52N2 — CID 59500103

IUPAC3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
SMILESCCCCCCc1ccc(/C=C/c2ccc3c4cc5c(cc4n(C)c3c2)c2ccc(/C=C/c3ccc(CCCCCC)cc3)cc2n5C)cc1
InChIInChI=1S/C48H52N2/c1-5-7-9-11-13-35-15-19-37(20-16-35)23-25-39-27-29-41-43-33-48-44(34-47(43)49(3)45(41)31-39)42-30-28-40(32-46(42)50(48)4)26-24-38-21-17-36(18-22-38)14-12-10-8-6-2/h15-34H,5-14H2,1-4H3/b25-23+,26-24+
InChIKeyQHUXYZVNWYRZFJ-OGGGYYITSA-N
MW656.96 g/mol
LogP13.56
Rot. Bonds14

About 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole

3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole (PubChem CID 59500103) has the molecular formula C48H52N2 and a molecular weight of 656.96 g/mol. Its IUPAC name is 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
PubChem CID59500103
Molecular FormulaC48H52N2
Molecular Weight656.96 g/mol
Exact Mass656.41
IUPAC Name3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
SMILESCCCCCCc1ccc(/C=C/c2ccc3c4cc5c(cc4n(C)c3c2)c2ccc(/C=C/c3ccc(CCCCCC)cc3)cc2n5C)cc1
InChIInChI=1S/C48H52N2/c1-5-7-9-11-13-35-15-19-37(20-16-35)23-25-39-27-29-41-43-33-48-44(34-47(43)49(3)45(41)31-39)42-30-28-40(32-46(42)50(48)4)26-24-38-21-17-36(18-22-38)14-12-10-8-6-2/h15-34H,5-14H2,1-4H3/b25-23+,26-24+
InChIKeyQHUXYZVNWYRZFJ-OGGGYYITSA-N
XLogP13.56
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 513.56
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

5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
CID 88901550
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
CID 58937437
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole?
The IUPAC name of 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole (CID 59500103) is 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole.
What is the SMILES notation for 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole?
The canonical SMILES for 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole is CCCCCCc1ccc(/C=C/c2ccc3c4cc5c(cc4n(C)c3c2)c2ccc(/C=C/c3ccc(CCCCCC)cc3)cc2n5C)cc1.
What is the InChIKey of 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole?
The InChIKey is QHUXYZVNWYRZFJ-OGGGYYITSA-N. The full InChI is InChI=1S/C48H52N2/c1-5-7-9-11-13-35-15-19-37(20-16-35)23-25-39-27-29-41-43-33-48-44(34-47(43)49(3)45(41)31-39)42-30-28-40(32-46(42)50(48)4)26-24-38-21-17-36(18-22-38)14-12-10-8-6-2/h15-34H,5-14H2,1-4H3/b25-23+,26-24+.
What are the key properties of 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole?
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole has a molecular weight of 656.96 g/mol, XLogP of 13.56, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole is sourced from PubChem (CID 59500103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).