7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile

C38H21N3 — CID 139396420

IUPAC7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile
SMILESN#Cc1ccc2c3ccc(-c4ccc5c(c4)c4c(-c6ccccc6)nc6cccc5n64)cc3c3ccccc3c2c1
InChIInChI=1S/C38H21N3/c39-22-23-13-16-29-30-17-14-25(20-33(30)28-10-5-4-9-27(28)32(29)19-23)26-15-18-31-34(21-26)38-37(24-7-2-1-3-8-24)40-36-12-6-11-35(31)41(36)38/h1-21H
InChIKeyNOOMIKRAPMBEER-UHFFFAOYSA-N
MW519.61 g/mol
LogP9.74
Rot. Bonds2

About 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile

7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile (PubChem CID 139396420) has the molecular formula C38H21N3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile.

Molecular Properties

Compound Name7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile
PubChem CID139396420
Molecular FormulaC38H21N3
Molecular Weight519.61 g/mol
Exact Mass519.17
IUPAC Name7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile
SMILESN#Cc1ccc2c3ccc(-c4ccc5c(c4)c4c(-c6ccccc6)nc6cccc5n64)cc3c3ccccc3c2c1
InChIInChI=1S/C38H21N3/c39-22-23-13-16-29-30-17-14-25(20-33(30)28-10-5-4-9-27(28)32(29)19-23)26-15-18-31-34(21-26)38-37(24-7-2-1-3-8-24)40-36-12-6-11-35(31)41(36)38/h1-21H
InChIKeyNOOMIKRAPMBEER-UHFFFAOYSA-N
XLogP9.74
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396472
9-phenyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396505
5-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396475
9-phenyl-5-(4-phenylquinazolin-2-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396838
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396632
5-fluoranthen-3-yl-9-phenyl-12-[12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)chrysen-6-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396958
5-imidazo[1,2-a]pyridin-2-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396804
5-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396983
6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile
CID 154940508
10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529101
10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529050
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281

Frequently Asked Questions

What is the IUPAC name of 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile?
The IUPAC name of 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile (CID 139396420) is 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile.
What is the SMILES notation for 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile?
The canonical SMILES for 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile is N#Cc1ccc2c3ccc(-c4ccc5c(c4)c4c(-c6ccccc6)nc6cccc5n64)cc3c3ccccc3c2c1.
What is the InChIKey of 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile?
The InChIKey is NOOMIKRAPMBEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3/c39-22-23-13-16-29-30-17-14-25(20-33(30)28-10-5-4-9-27(28)32(29)19-23)26-15-18-31-34(21-26)38-37(24-7-2-1-3-8-24)40-36-12-6-11-35(31)41(36)38/h1-21H.
What are the key properties of 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile?
7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile has a molecular weight of 519.61 g/mol, XLogP of 9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile is sourced from PubChem (CID 139396420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).