2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile

C42H25N5 — CID 153485331

IUPAC2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5cc6ccccc6cc5c5c(-c6ccccc6)cccc54)cc3C#N)nc3cccnc23)c([2H])c1[2H]
InChIInChI=1S/C42H25N5/c43-26-31-23-32(20-21-34(31)42-45-36-18-10-22-44-41(36)40(46-42)28-13-5-2-6-14-28)47-37-19-9-17-33(27-11-3-1-4-12-27)39(37)35-24-29-15-7-8-16-30(29)25-38(35)47/h1-25H/i2D,5D,6D,13D,14D
InChIKeyFUWPUAIGTOVXEG-LTTLSEBRSA-N
MW604.73 g/mol
LogP10.15
Rot. Bonds4

About 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile

2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile (PubChem CID 153485331) has the molecular formula C42H25N5 and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile
PubChem CID153485331
Molecular FormulaC42H25N5
Molecular Weight604.73 g/mol
Exact Mass604.24
IUPAC Name2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5cc6ccccc6cc5c5c(-c6ccccc6)cccc54)cc3C#N)nc3cccnc23)c([2H])c1[2H]
InChIInChI=1S/C42H25N5/c43-26-31-23-32(20-21-34(31)42-45-36-18-10-22-44-41(36)40(46-42)28-13-5-2-6-14-28)47-37-19-9-17-33(27-11-3-1-4-12-27)39(37)35-24-29-15-7-8-16-30(29)25-38(35)47/h1-25H/i2D,5D,6D,13D,14D
InChIKeyFUWPUAIGTOVXEG-LTTLSEBRSA-N
XLogP10.15
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2,3,4,5,6-pentadeuteriophenyl)quinoxalin-2-yl]-1-phenylbenzo[b]carbazole
CID 153485336
5-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]-1-phenylbenzo[b]carbazole;1-phenanthren-2-yl-5-[2-(7-phenylbenzo[g]carbazol-9-yl)quinazolin-4-yl]benzo[b]carbazole;2-phenyl-5-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]benzo[b]carbazole
CID 158064906
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole
CID 171458260
1,2,3,4-tetradeuterio-5-(4-phenylphenyl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177275403
2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole
CID 122524413
1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113356
5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
CID 170182984
5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 162085804
1,2,3,4-tetradeuterio-5-(3-phenylphenyl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177275473
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
9-(2,3,4,5,6-pentadeuteriophenyl)-3-(4-phenylcarbazol-9-yl)carbazole
CID 171458755
9-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenylcarbazole
CID 169059387

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile?
The IUPAC name of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile (CID 153485331) is 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile?
The canonical SMILES for 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5cc6ccccc6cc5c5c(-c6ccccc6)cccc54)cc3C#N)nc3cccnc23)c([2H])c1[2H].
What is the InChIKey of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile?
The InChIKey is FUWPUAIGTOVXEG-LTTLSEBRSA-N. The full InChI is InChI=1S/C42H25N5/c43-26-31-23-32(20-21-34(31)42-45-36-18-10-22-44-41(36)40(46-42)28-13-5-2-6-14-28)47-37-19-9-17-33(27-11-3-1-4-12-27)39(37)35-24-29-15-7-8-16-30(29)25-38(35)47/h1-25H/i2D,5D,6D,13D,14D.
What are the key properties of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile?
2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile has a molecular weight of 604.73 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]-5-(1-phenylbenzo[b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 153485331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).