9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile

C49H29N5 — CID 122502970

IUPAC9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)n5c(n4)nc4ccccc45)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C49H29N5/c50-30-31-23-25-43-39(27-31)40-28-33(24-26-44(40)53(43)34-15-5-2-6-16-34)47-35-17-7-9-19-37(35)48(38-20-10-8-18-36(38)47)42-29-46(32-13-3-1-4-14-32)54-45-22-12-11-21-41(45)51-49(54)52-42/h1-29H
InChIKeyXYJOJLKSJHMYGT-UHFFFAOYSA-N
MW687.81 g/mol
LogP12.16
Rot. Bonds4

About 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile

9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile (PubChem CID 122502970) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
PubChem CID122502970
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)n5c(n4)nc4ccccc45)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C49H29N5/c50-30-31-23-25-43-39(27-31)40-28-33(24-26-44(40)53(43)34-15-5-2-6-16-34)47-35-17-7-9-19-37(35)48(38-20-10-8-18-36(38)47)42-29-46(32-13-3-1-4-14-32)54-45-22-12-11-21-41(45)51-49(54)52-42/h1-29H
InChIKeyXYJOJLKSJHMYGT-UHFFFAOYSA-N
XLogP12.16
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
CID 122504593
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 118152758
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole-3-carbonitrile
CID 118152961
9-[3-cyano-5-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336187
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493
4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 118259280
4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 122503004
9-[3-[6-(3-cyanophenyl)-2-pyridinyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 126610498
6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile
CID 135215030
9-phenyl-6-[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]carbazole-3-carbonitrile
CID 129176292
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile (CID 122502970) is 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)n5c(n4)nc4ccccc45)c4ccccc34)ccc1n2-c1ccccc1.
What is the InChIKey of 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile?
The InChIKey is XYJOJLKSJHMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c50-30-31-23-25-43-39(27-31)40-28-33(24-26-44(40)53(43)34-15-5-2-6-16-34)47-35-17-7-9-19-37(35)48(38-20-10-8-18-36(38)47)42-29-46(32-13-3-1-4-14-32)54-45-22-12-11-21-41(45)51-49(54)52-42/h1-29H.
What are the key properties of 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile?
9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile has a molecular weight of 687.81 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 122502970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).