12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole

C48H29N3O — CID 140922288

IUPAC12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C48H29N3O/c1-49-41-21-11-8-18-37(41)35-26-33(34-29-42(31-14-4-2-5-15-31)50-43(30-34)32-16-6-3-7-17-32)27-36(28-35)51-44-22-12-9-19-38(44)39-24-25-46-47(48(39)51)40-20-10-13-23-45(40)52-46/h2-30H
InChIKeyDEIUOUWOAIITEA-UHFFFAOYSA-N
MW663.78 g/mol
LogP13.30
Rot. Bonds5

About 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole

12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 140922288) has the molecular formula C48H29N3O and a molecular weight of 663.78 g/mol. Its IUPAC name is 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
PubChem CID140922288
Molecular FormulaC48H29N3O
Molecular Weight663.78 g/mol
Exact Mass663.23
IUPAC Name12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C48H29N3O/c1-49-41-21-11-8-18-37(41)35-26-33(34-29-42(31-14-4-2-5-15-31)50-43(30-34)32-16-6-3-7-17-32)27-36(28-35)51-44-22-12-9-19-38(44)39-24-25-46-47(48(39)51)40-20-10-13-23-45(40)52-46/h2-30H
InChIKeyDEIUOUWOAIITEA-UHFFFAOYSA-N
XLogP13.30
TPSA35.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 513.30
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

12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
12-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140794053
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922334
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 156674049
2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 129225725
11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 159287365
3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922472
9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922445
3-carbazol-9-yl-9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922390
9-[1-carbazol-9-yl-3-(2,6-diphenyl-4-pyridinyl)dibenzofuran-2-yl]carbazole
CID 153300123
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
15-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-24-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 140957383

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole (CID 140922288) is 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is DEIUOUWOAIITEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O/c1-49-41-21-11-8-18-37(41)35-26-33(34-29-42(31-14-4-2-5-15-31)50-43(30-34)32-16-6-3-7-17-32)27-36(28-35)51-44-22-12-9-19-38(44)39-24-25-46-47(48(39)51)40-20-10-13-23-45(40)52-46/h2-30H.
What are the key properties of 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole?
12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 663.78 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 140922288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).