9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole

C41H25N5 — CID 158102925

IUPAC9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C41H25N5/c1-42-29-24-25-37-33(26-29)32-20-10-13-23-36(32)46(37)41-40(45-34-21-11-8-18-30(34)31-19-9-12-22-35(31)45)43-38(27-14-4-2-5-15-27)39(44-41)28-16-6-3-7-17-28/h2-26H
InChIKeyVIUHZZAXYDJMNM-UHFFFAOYSA-N
MW587.69 g/mol
LogP10.56
Rot. Bonds4

About 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole

9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole (PubChem CID 158102925) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole.

Molecular Properties

Compound Name9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole
PubChem CID158102925
Molecular FormulaC41H25N5
Molecular Weight587.69 g/mol
Exact Mass587.21
IUPAC Name9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C41H25N5/c1-42-29-24-25-37-33(26-29)32-20-10-13-23-36(32)46(37)41-40(45-34-21-11-8-18-30(34)31-19-9-12-22-35(31)45)43-38(27-14-4-2-5-15-27)39(44-41)28-16-6-3-7-17-28/h2-26H
InChIKeyVIUHZZAXYDJMNM-UHFFFAOYSA-N
XLogP10.56
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162693852
[3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168836332
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole
CID 153485325
9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole
CID 155761350
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
CID 140759875
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[3-(2-carbazol-9-ylphenyl)-5-phenylphenyl]-3-isocyanocarbazole
CID 167403954
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
[4-isocyano-3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318560

Frequently Asked Questions

What is the IUPAC name of 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole?
The IUPAC name of 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole (CID 158102925) is 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole.
What is the SMILES notation for 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole?
The canonical SMILES for 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole?
The InChIKey is VIUHZZAXYDJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-42-29-24-25-37-33(26-29)32-20-10-13-23-36(32)46(37)41-40(45-34-21-11-8-18-30(34)31-19-9-12-22-35(31)45)43-38(27-14-4-2-5-15-27)39(44-41)28-16-6-3-7-17-28/h2-26H.
What are the key properties of 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole?
9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole has a molecular weight of 587.69 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole is sourced from PubChem (CID 158102925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).