4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile

C33H33N3 — CID 101172527

IUPAC4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile
SMILESCCCCN(CCCC)c1ccc(-c2cc3[nH]c(-c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C33H33N3/c1-3-5-19-36(20-6-4-2)27-17-15-25(16-18-27)30-21-33-31(29-10-8-7-9-28(29)30)22-32(35-33)26-13-11-24(23-34)12-14-26/h7-18,21-22,35H,3-6,19-20H2,1-2H3
InChIKeyDNBDMDQOJYOGPN-UHFFFAOYSA-N
MW471.65 g/mol
LogP8.93
Rot. Bonds9

About 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile

4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile (PubChem CID 101172527) has the molecular formula C33H33N3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile
PubChem CID101172527
Molecular FormulaC33H33N3
Molecular Weight471.65 g/mol
Exact Mass471.27
IUPAC Name4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile
SMILESCCCCN(CCCC)c1ccc(-c2cc3[nH]c(-c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C33H33N3/c1-3-5-19-36(20-6-4-2)27-17-15-25(16-18-27)30-21-33-31(29-10-8-7-9-28(29)30)22-32(35-33)26-13-11-24(23-34)12-14-26/h7-18,21-22,35H,3-6,19-20H2,1-2H3
InChIKeyDNBDMDQOJYOGPN-UHFFFAOYSA-N
XLogP8.93
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline
CID 102323271
4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile
CID 160774709
2-[4-(dipropylamino)phenyl]benzonitrile
CID 118401021
4-phenanthren-9-ylbenzonitrile
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N,N-dibutyl-4-[5-[4-(dibutylamino)phenyl]-1,4,8,11-tetramethylnaphtho[1,2-b]phenanthren-12-yl]aniline
CID 102510045
4-[(N-butylanilino)methyl]-3-methylbenzonitrile
CID 114481226
9H-carbazole-3-carbonitrile
CID 21107343
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
4-(2-pentylphenyl)benzonitrile
CID 69050973
ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
CID 126601198
9H-carbazole-3-carbonitrile;hydrochloride
CID 153357556
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile (CID 101172527) is 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile is CCCCN(CCCC)c1ccc(-c2cc3[nH]c(-c4ccc(C#N)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile?
The InChIKey is DNBDMDQOJYOGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3/c1-3-5-19-36(20-6-4-2)27-17-15-25(16-18-27)30-21-33-31(29-10-8-7-9-28(29)30)22-32(35-33)26-13-11-24(23-34)12-14-26/h7-18,21-22,35H,3-6,19-20H2,1-2H3.
What are the key properties of 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile?
4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile has a molecular weight of 471.65 g/mol, XLogP of 8.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile is sourced from PubChem (CID 101172527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).