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

C50H29N5 — CID 140793848

IUPAC9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2c(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C50H29N5/c1-51-33-27-32(28-34(29-33)52-2)50-48(54-44-23-11-5-17-38(44)39-18-6-12-24-45(39)54)30-35(53-42-21-9-3-15-36(42)37-16-4-10-22-43(37)53)31-49(50)55-46-25-13-7-19-40(46)41-20-8-14-26-47(41)55/h3-31H
InChIKeyCQQBJFBGZJEEBD-UHFFFAOYSA-N
MW699.82 g/mol
LogP13.75
Rot. Bonds4

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

9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole (PubChem CID 140793848) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
PubChem CID140793848
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2c(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C50H29N5/c1-51-33-27-32(28-34(29-33)52-2)50-48(54-44-23-11-5-17-38(44)39-18-6-12-24-45(39)54)30-35(53-42-21-9-3-15-36(42)37-16-4-10-22-43(37)53)31-49(50)55-46-25-13-7-19-40(46)41-20-8-14-26-47(41)55/h3-31H
InChIKeyCQQBJFBGZJEEBD-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-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793787
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336428
[3-(4-carbazol-9-ylphenyl)-5-isocyanophenyl]-triphenylsilane
CID 153318392
9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604403
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604365
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604204
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073
2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158455093
9-[3-(2-carbazol-9-ylphenyl)-5-phenylphenyl]-3-isocyanocarbazole
CID 167403954

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole?
The IUPAC name of 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole (CID 140793848) is 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole.
What is the SMILES notation for 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole?
The canonical SMILES for 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole is [C-]#[N+]c1cc([N+]#[C-])cc(-c2c(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole?
The InChIKey is CQQBJFBGZJEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-51-33-27-32(28-34(29-33)52-2)50-48(54-44-23-11-5-17-38(44)39-18-6-12-24-45(39)54)30-35(53-42-21-9-3-15-36(42)37-16-4-10-22-43(37)53)31-49(50)55-46-25-13-7-19-40(46)41-20-8-14-26-47(41)55/h3-31H.
What are the key properties of 9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole?
9-[3,5-di(carbazol-9-yl)-2-(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-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole is sourced from PubChem (CID 140793848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).