9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole

C50H29N5 — CID 140793787

IUPAC9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C50H29N5/c1-51-33-29-32(30-34(31-33)52-2)35-27-28-48(53-42-21-9-3-15-36(42)37-16-4-10-22-43(37)53)50(55-46-25-13-7-19-40(46)41-20-8-14-26-47(41)55)49(35)54-44-23-11-5-17-38(44)39-18-6-12-24-45(39)54/h3-31H
InChIKeyWOXKVXVYBHCWLH-UHFFFAOYSA-N
MW699.82 g/mol
LogP13.75
Rot. Bonds4

About 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole

9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole (PubChem CID 140793787) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole.

Molecular Properties

Compound Name9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole
PubChem CID140793787
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C50H29N5/c1-51-33-29-32(30-34(31-33)52-2)35-27-28-48(53-42-21-9-3-15-36(42)37-16-4-10-22-43(37)53)50(55-46-25-13-7-19-40(46)41-20-8-14-26-47(41)55)49(35)54-44-23-11-5-17-38(44)39-18-6-12-24-45(39)54/h3-31H
InChIKeyWOXKVXVYBHCWLH-UHFFFAOYSA-N
XLogP13.75
TPSA23.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793848
5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile
CID 140793800
9-[2-(2-carbazol-9-yl-3-phenylphenyl)-4-phenylphenyl]-3,6-diisocyanocarbazole
CID 140825409
9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole
CID 157449678
9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336428
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
9-[2,6-bis(4-methylphenyl)phenyl]carbazole;10-[2-(3,5-diisocyanophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine;10-[2-(4-isocyanophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine
CID 160955727
3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158455091
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604204
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603

Frequently Asked Questions

What is the IUPAC name of 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole?
The IUPAC name of 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole (CID 140793787) is 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole.
What is the SMILES notation for 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole?
The canonical SMILES for 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole is [C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole?
The InChIKey is WOXKVXVYBHCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-51-33-29-32(30-34(31-33)52-2)35-27-28-48(53-42-21-9-3-15-36(42)37-16-4-10-22-43(37)53)50(55-46-25-13-7-19-40(46)41-20-8-14-26-47(41)55)49(35)54-44-23-11-5-17-38(44)39-18-6-12-24-45(39)54/h3-31H.
What are the key properties of 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole?
9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole has a molecular weight of 699.82 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole is sourced from PubChem (CID 140793787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).