4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile

C32H22N2 — CID 122435770

IUPAC4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C32H22N2/c1-22-20-23(21-33)14-19-26(22)24-15-17-25(18-16-24)34-31-12-6-4-10-29(31)27-8-2-3-9-28(27)30-11-5-7-13-32(30)34/h2-20H,1H3
InChIKeyDQFIWUMUJCUHIX-UHFFFAOYSA-N
MW434.54 g/mol
LogP8.65
Rot. Bonds2

About 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile

4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile (PubChem CID 122435770) has the molecular formula C32H22N2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile
PubChem CID122435770
Molecular FormulaC32H22N2
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C32H22N2/c1-22-20-23(21-33)14-19-26(22)24-15-17-25(18-16-24)34-31-12-6-4-10-29(31)27-8-2-3-9-28(27)30-11-5-7-13-32(30)34/h2-20H,1H3
InChIKeyDQFIWUMUJCUHIX-UHFFFAOYSA-N
XLogP8.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile with MolForge

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Related Compounds

14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-2-methylphenyl]-3-methylphenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960229
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;vanadium
CID 159673552
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-3-yl]-3-methylbenzonitrile
CID 146734854
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681
4-[2-[5-cyano-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 158689118
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine
CID 18740114
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703

Frequently Asked Questions

What is the IUPAC name of 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile (CID 122435770) is 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile?
The InChIKey is DQFIWUMUJCUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2/c1-22-20-23(21-33)14-19-26(22)24-15-17-25(18-16-24)34-31-12-6-4-10-29(31)27-8-2-3-9-28(27)30-11-5-7-13-32(30)34/h2-20H,1H3.
What are the key properties of 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile?
4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile has a molecular weight of 434.54 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 122435770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).