2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole

C42H24N6 — CID 140956746

IUPAC2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole
SMILES[C-]#[N+]c1nc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)nc1[N+]#[C-]
InChIInChI=1S/C42H24N6/c1-43-41-42(44-2)46-40(28-22-24-34-32-18-10-12-20-36(32)48(38(34)26-28)30-15-7-4-8-16-30)39(45-41)27-21-23-33-31-17-9-11-19-35(31)47(37(33)25-27)29-13-5-3-6-14-29/h3-26H
InChIKeyZCIQSFGJJHFTOP-UHFFFAOYSA-N
MW612.70 g/mol
LogP11.11
Rot. Bonds4

About 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole

2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole (PubChem CID 140956746) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole
PubChem CID140956746
Molecular FormulaC42H24N6
Molecular Weight612.70 g/mol
Exact Mass612.21
IUPAC Name2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole
SMILES[C-]#[N+]c1nc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)nc1[N+]#[C-]
InChIInChI=1S/C42H24N6/c1-43-41-42(44-2)46-40(28-22-24-34-32-18-10-12-20-36(32)48(38(34)26-28)30-15-7-4-8-16-30)39(45-41)27-21-23-33-31-17-9-11-19-35(31)47(37(33)25-27)29-13-5-3-6-14-29/h3-26H
InChIKeyZCIQSFGJJHFTOP-UHFFFAOYSA-N
XLogP11.11
TPSA44.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 511.11
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

2-[3-[3,5-bis(9-phenylcarbazol-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 59858750
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163950415
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
2-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 142356248
9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171438085
2-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404973
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
3-(4-carbazol-9-ylphenyl)-5,11-diphenylindolo[3,2-b]carbazole
CID 134194444
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846
2,9-diphenyl-3-(9-phenylcarbazol-2-yl)carbazole
CID 90321601
10-phenyl-20-(9-phenylcarbazol-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310187

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole (CID 140956746) is 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole is [C-]#[N+]c1nc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)nc1[N+]#[C-].
What is the InChIKey of 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole?
The InChIKey is ZCIQSFGJJHFTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-43-41-42(44-2)46-40(28-22-24-34-32-18-10-12-20-36(32)48(38(34)26-28)30-15-7-4-8-16-30)39(45-41)27-21-23-33-31-17-9-11-19-35(31)47(37(33)25-27)29-13-5-3-6-14-29/h3-26H.
What are the key properties of 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole?
2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole has a molecular weight of 612.70 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 140956746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).