4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile

C44H24N6 — CID 89057621

IUPAC4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c4cccc5c4c4c(cccc4c3n2-c2ccccc2)c2nc(-c3ccc(C#N)cc3)n(-c3ccccc3)c52)cc1
InChIInChI=1S/C44H24N6/c45-25-27-17-21-29(22-18-27)43-47-39-33-13-8-16-36-38(33)37-34(14-7-15-35(37)41(39)49(43)31-9-3-1-4-10-31)40-42(36)50(32-11-5-2-6-12-32)44(48-40)30-23-19-28(26-46)20-24-30/h1-24H
InChIKeyIQAHUVZHXJRWRD-UHFFFAOYSA-N
MW636.72 g/mol
LogP10.34
Rot. Bonds4

About 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile

4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile (PubChem CID 89057621) has the molecular formula C44H24N6 and a molecular weight of 636.72 g/mol. Its IUPAC name is 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile
PubChem CID89057621
Molecular FormulaC44H24N6
Molecular Weight636.72 g/mol
Exact Mass636.21
IUPAC Name4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c4cccc5c4c4c(cccc4c3n2-c2ccccc2)c2nc(-c3ccc(C#N)cc3)n(-c3ccccc3)c52)cc1
InChIInChI=1S/C44H24N6/c45-25-27-17-21-29(22-18-27)43-47-39-33-13-8-16-36-38(33)37-34(14-7-15-35(37)41(39)49(43)31-9-3-1-4-10-31)40-42(36)50(32-11-5-2-6-12-32)44(48-40)30-23-19-28(26-46)20-24-30/h1-24H
InChIKeyIQAHUVZHXJRWRD-UHFFFAOYSA-N
XLogP10.34
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile with MolForge

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Related Compounds

4-(5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl)benzonitrile
CID 143388935
9-[4-(5-phenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaen-4-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 58835662
4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile
CID 132513511
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
N-phenyl-N-[4-(4-phenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-3-yl)phenyl]naphthalen-2-amine
CID 58835685
N-[4-(1,2-diphenylphenanthro[9,10-d]imidazol-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166889866
11-phenyl-12-[3-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500778
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile
CID 139179031
2-[4-(4-bromophenyl)phenyl]-3,4-diphenylimidazo[4,5-c]quinoline
CID 153490097
2-[4-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-3,4-diphenylimidazo[4,5-c]quinoline
CID 146581262

Frequently Asked Questions

What is the IUPAC name of 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile?
The IUPAC name of 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile (CID 89057621) is 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile.
What is the SMILES notation for 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile?
The canonical SMILES for 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile is N#Cc1ccc(-c2nc3c4cccc5c4c4c(cccc4c3n2-c2ccccc2)c2nc(-c3ccc(C#N)cc3)n(-c3ccccc3)c52)cc1.
What is the InChIKey of 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile?
The InChIKey is IQAHUVZHXJRWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6/c45-25-27-17-21-29(22-18-27)43-47-39-33-13-8-16-36-38(33)37-34(14-7-15-35(37)41(39)49(43)31-9-3-1-4-10-31)40-42(36)50(32-11-5-2-6-12-32)44(48-40)30-23-19-28(26-46)20-24-30/h1-24H.
What are the key properties of 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile?
4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile has a molecular weight of 636.72 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile is sourced from PubChem (CID 89057621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).