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

C37H21N5 — CID 143388935

IUPAC4-(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)c2ncn(-c3ccccc3)c52)cc1
InChIInChI=1S/C37H21N5/c38-21-23-17-19-24(20-18-23)37-40-34-28-14-8-15-29-32(28)31-27(33-35(29)41(22-39-33)25-9-3-1-4-10-25)13-7-16-30(31)36(34)42(37)26-11-5-2-6-12-26/h1-20,22H
InChIKeyUXRHIIMEPJQKFO-UHFFFAOYSA-N
MW535.61 g/mol
LogP8.80
Rot. Bonds3

About 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

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 (PubChem CID 143388935) has the molecular formula C37H21N5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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 CID143388935
Molecular FormulaC37H21N5
Molecular Weight535.61 g/mol
Exact Mass535.18
IUPAC Name4-(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)c2ncn(-c3ccccc3)c52)cc1
InChIInChI=1S/C37H21N5/c38-21-23-17-19-24(20-18-23)37-40-34-28-14-8-15-29-32(28)31-27(33-35(29)41(22-39-33)25-9-3-1-4-10-25)13-7-16-30(31)36(34)42(37)26-11-5-2-6-12-26/h1-20,22H
InChIKeyUXRHIIMEPJQKFO-UHFFFAOYSA-N
XLogP8.80
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
4-(1,2-diphenylimidazol-4-yl)benzonitrile
CID 134854362
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
9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile
CID 129311459
N-[4-(1,2-diphenylphenanthro[9,10-d]imidazol-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166889866
3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole
CID 88853117
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2nc3c4cccc5c4c4c(cccc4c3n2-c2ccccc2)c2ncn(-c3ccccc3)c52)cc1.
What is the InChIKey of 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?
The InChIKey is UXRHIIMEPJQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5/c38-21-23-17-19-24(20-18-23)37-40-34-28-14-8-15-29-32(28)31-27(33-35(29)41(22-39-33)25-9-3-1-4-10-25)13-7-16-30(31)36(34)42(37)26-11-5-2-6-12-26/h1-20,22H.
What are the key properties of 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?
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 has a molecular weight of 535.61 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143388935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).