9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole

C51H32N2 — CID 167336195

IUPAC9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)cc1-c1cccc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c1
InChIInChI=1S/C51H32N2/c1-52-47-30-29-39(53-48-27-11-9-21-40(48)41-22-10-12-28-49(41)53)33-46(47)37-19-13-17-35(31-37)36-18-14-20-38(32-36)51-44-25-7-5-23-42(44)50(34-15-3-2-4-16-34)43-24-6-8-26-45(43)51/h2-33H
InChIKeyXGQRMGXHFGKZRS-UHFFFAOYSA-N
MW672.83 g/mol
LogP14.31
Rot. Bonds5

About 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole

9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole (PubChem CID 167336195) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
PubChem CID167336195
Molecular FormulaC51H32N2
Molecular Weight672.83 g/mol
Exact Mass672.26
IUPAC Name9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)cc1-c1cccc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c1
InChIInChI=1S/C51H32N2/c1-52-47-30-29-39(53-48-27-11-9-21-40(48)41-22-10-12-28-49(41)53)33-46(47)37-19-13-17-35(31-37)36-18-14-20-38(32-36)51-44-25-7-5-23-42(44)50(34-15-3-2-4-16-34)43-24-6-8-26-45(43)51/h2-33H
InChIKeyXGQRMGXHFGKZRS-UHFFFAOYSA-N
XLogP14.31
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]carbazole
CID 155604969
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336428
9-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 161402260
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole;9-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 159418617
9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158633984
9-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]carbazole
CID 169076296
3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole
CID 140903077
[4-isocyano-3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318560
9-[6-carbazol-9-yl-9-(3-naphthalen-2-ylphenyl)-10-phenylanthracen-2-yl]carbazole
CID 59219506

Frequently Asked Questions

What is the IUPAC name of 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole (CID 167336195) is 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)cc1-c1cccc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c1.
What is the InChIKey of 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
The InChIKey is XGQRMGXHFGKZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c1-52-47-30-29-39(53-48-27-11-9-21-40(48)41-22-10-12-28-49(41)53)33-46(47)37-19-13-17-35(31-37)36-18-14-20-38(32-36)51-44-25-7-5-23-42(44)50(34-15-3-2-4-16-34)43-24-6-8-26-45(43)51/h2-33H.
What are the key properties of 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole has a molecular weight of 672.83 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 167336195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).