3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile

C31H19N — CID 155456724

IUPAC3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc2c(c1)-c1cccc3c1C2c1ccc2ccccc2c1-3
InChIInChI=1S/C31H19N/c1-18-9-10-19(17-32)15-27(18)21-12-13-24-28(16-21)23-7-4-8-25-29-22-6-3-2-5-20(22)11-14-26(29)31(24)30(23)25/h2-16,31H,1H3
InChIKeyGHUMYKJOHXDPOX-UHFFFAOYSA-N
MW405.50 g/mol
LogP7.83
Rot. Bonds1

About 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile

3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile (PubChem CID 155456724) has the molecular formula C31H19N and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile
PubChem CID155456724
Molecular FormulaC31H19N
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc2c(c1)-c1cccc3c1C2c1ccc2ccccc2c1-3
InChIInChI=1S/C31H19N/c1-18-9-10-19(17-32)15-27(18)21-12-13-24-28(16-21)23-7-4-8-25-29-22-6-3-2-5-20(22)11-14-26(29)31(24)30(23)25/h2-16,31H,1H3
InChIKeyGHUMYKJOHXDPOX-UHFFFAOYSA-N
XLogP7.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile with MolForge

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Related Compounds

4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
CID 122383144
2-(2-methylnaphthalen-1-yl)benzonitrile
CID 15858394
4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
CID 139525986
2-methyl-1-(2-methylphenyl)naphthalene
CID 14204979
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
CID 89027034
3-(4-hydroxy-3-methylphenyl)-4-methylbenzonitrile
CID 134423454
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
14-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),2(11),3,5,7,9,16,18-octaene-13,15-dione
CID 163684213
7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 129099165
9-[6-(3,6-dicyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]carbazole-3,6-dicarbonitrile
CID 89064687
9-[4-methyl-3-(3-methylnaphthalen-2-yl)phenyl]-10-(3-naphthalen-1-ylphenyl)anthracene
CID 144703383
3-(5-carbazol-9-ylnaphthalen-1-yl)-4-methylbenzonitrile
CID 122435584

Frequently Asked Questions

What is the IUPAC name of 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile?
The IUPAC name of 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile (CID 155456724) is 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile?
The canonical SMILES for 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1ccc2c(c1)-c1cccc3c1C2c1ccc2ccccc2c1-3.
What is the InChIKey of 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile?
The InChIKey is GHUMYKJOHXDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N/c1-18-9-10-19(17-32)15-27(18)21-12-13-24-28(16-21)23-7-4-8-25-29-22-6-3-2-5-20(22)11-14-26(29)31(24)30(23)25/h2-16,31H,1H3.
What are the key properties of 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile?
3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile has a molecular weight of 405.50 g/mol, XLogP of 7.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-hexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaenyl)-4-methylbenzonitrile is sourced from PubChem (CID 155456724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).