9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile

C53H32N2 — CID 129183030

IUPAC9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)ccc1-2
InChIInChI=1S/C53H32N2/c54-33-34-24-27-42-43-28-25-37(31-48(43)53(47(42)30-34,38-17-6-2-7-18-38)39-19-8-3-9-20-39)45-32-46-50(44-23-13-12-22-41(44)45)51-40-21-11-10-14-35(40)26-29-49(51)55-52(46)36-15-4-1-5-16-36/h1-32H
InChIKeyXTTHRKIXZHLXFA-UHFFFAOYSA-N
MW696.85 g/mol
LogP13.26
Rot. Bonds4

About 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile

9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile (PubChem CID 129183030) has the molecular formula C53H32N2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
PubChem CID129183030
Molecular FormulaC53H32N2
Molecular Weight696.85 g/mol
Exact Mass696.26
IUPAC Name9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)ccc1-2
InChIInChI=1S/C53H32N2/c54-33-34-24-27-42-43-28-25-37(31-48(43)53(47(42)30-34,38-17-6-2-7-18-38)39-19-8-3-9-20-39)45-32-46-50(44-23-13-12-22-41(44)45)51-40-21-11-10-14-35(40)26-29-49(51)55-52(46)36-15-4-1-5-16-36/h1-32H
InChIKeyXTTHRKIXZHLXFA-UHFFFAOYSA-N
XLogP13.26
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile with MolForge

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Related Compounds

9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
CID 129183031
7-(7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridin-3-yl)-9,9-diphenylfluorene-2-carbonitrile
CID 134595963
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-8-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605612
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
9,9-dimethyl-7-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 129183053
9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
CID 129119574
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171422096
7-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171421517
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
9,9-diphenyl-7-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171422048

Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?
The IUPAC name of 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile (CID 129183030) is 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?
The canonical SMILES for 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile is N#Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)ccc1-2.
What is the InChIKey of 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?
The InChIKey is XTTHRKIXZHLXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2/c54-33-34-24-27-42-43-28-25-37(31-48(43)53(47(42)30-34,38-17-6-2-7-18-38)39-19-8-3-9-20-39)45-32-46-50(44-23-13-12-22-41(44)45)51-40-21-11-10-14-35(40)26-29-49(51)55-52(46)36-15-4-1-5-16-36/h1-32H.
What are the key properties of 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?
9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile has a molecular weight of 696.85 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile is sourced from PubChem (CID 129183030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).