2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile

C51H35N3 — CID 146360994

IUPAC2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile
SMILESCc1ccc2c(-c3ccccc3)c3ccc(-c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)NCC=C5)cc4C#N)cc3c(-c3ccccc3)c2c1
InChIInChI=1S/C51H35N3/c1-33-19-23-42-46(28-33)50(35-14-7-3-8-15-35)47-31-38(21-25-43(47)49(42)34-12-5-2-6-13-34)41-24-20-36(29-39(41)32-52)37-22-26-48-45(30-37)44-18-11-27-53-51(44)54(48)40-16-9-4-10-17-40/h2-26,28-31,53H,27H2,1H3
InChIKeyWNDKBNMSEZVEBM-UHFFFAOYSA-N
MW689.86 g/mol
LogP13.22
Rot. Bonds5

About 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile

2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile (PubChem CID 146360994) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile
PubChem CID146360994
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile
SMILESCc1ccc2c(-c3ccccc3)c3ccc(-c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)NCC=C5)cc4C#N)cc3c(-c3ccccc3)c2c1
InChIInChI=1S/C51H35N3/c1-33-19-23-42-46(28-33)50(35-14-7-3-8-15-35)47-31-38(21-25-43(47)49(42)34-12-5-2-6-13-34)41-24-20-36(29-39(41)32-52)37-22-26-48-45(30-37)44-18-11-27-53-51(44)54(48)40-16-9-4-10-17-40/h2-26,28-31,53H,27H2,1H3
InChIKeyWNDKBNMSEZVEBM-UHFFFAOYSA-N
XLogP13.22
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile?
The IUPAC name of 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile (CID 146360994) is 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile.
What is the SMILES notation for 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile?
The canonical SMILES for 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile is Cc1ccc2c(-c3ccccc3)c3ccc(-c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)NCC=C5)cc4C#N)cc3c(-c3ccccc3)c2c1.
What is the InChIKey of 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile?
The InChIKey is WNDKBNMSEZVEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-33-19-23-42-46(28-33)50(35-14-7-3-8-15-35)47-31-38(21-25-43(47)49(42)34-12-5-2-6-13-34)41-24-20-36(29-39(41)32-52)37-22-26-48-45(30-37)44-18-11-27-53-51(44)54(48)40-16-9-4-10-17-40/h2-26,28-31,53H,27H2,1H3.
What are the key properties of 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile?
2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile has a molecular weight of 689.86 g/mol, XLogP of 13.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-9,10-diphenylanthracen-2-yl)-5-(9-phenyl-1,2-dihydropyrido[2,3-b]indol-6-yl)benzonitrile is sourced from PubChem (CID 146360994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).