3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole

C41H24N6 — CID 140725187

IUPAC3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H24N6/c1-42-32-16-20-39-35(23-32)36-24-33(43-2)17-21-40(36)47(39)34-18-14-29(15-19-34)38-25-37(45-41(46-38)30-7-4-3-5-8-30)28-12-10-27(11-13-28)31-9-6-22-44-26-31/h3-26H
InChIKeyXCGPNDKOQRGFCL-UHFFFAOYSA-N
MW600.69 g/mol
LogP10.74
Rot. Bonds5

About 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole

3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole (PubChem CID 140725187) has the molecular formula C41H24N6 and a molecular weight of 600.69 g/mol. Its IUPAC name is 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
PubChem CID140725187
Molecular FormulaC41H24N6
Molecular Weight600.69 g/mol
Exact Mass600.21
IUPAC Name3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H24N6/c1-42-32-16-20-39-35(23-32)36-24-33(43-2)17-21-40(36)47(39)34-18-14-29(15-19-34)38-25-37(45-41(46-38)30-7-4-3-5-8-30)28-12-10-27(11-13-28)31-9-6-22-44-26-31/h3-26H
InChIKeyXCGPNDKOQRGFCL-UHFFFAOYSA-N
XLogP10.74
TPSA52.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 510.74
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

3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
CID 123347422
7-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazole
CID 121422958
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 140779250
3-[4-[4-(2,6-dipyridin-3-yl-4-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 164843356
9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[2,3-b]indole
CID 121422859
3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158734297
21-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 121422959
5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 140779506
8-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[4,3-b]indole
CID 135252602
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
9-[4-[2-(2-methylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422907

Frequently Asked Questions

What is the IUPAC name of 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
The IUPAC name of 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole (CID 140725187) is 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole.
What is the SMILES notation for 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
The canonical SMILES for 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
The InChIKey is XCGPNDKOQRGFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6/c1-42-32-16-20-39-35(23-32)36-24-33(43-2)17-21-40(36)47(39)34-18-14-29(15-19-34)38-25-37(45-41(46-38)30-7-4-3-5-8-30)28-12-10-27(11-13-28)31-9-6-22-44-26-31/h3-26H.
What are the key properties of 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole has a molecular weight of 600.69 g/mol, XLogP of 10.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 140725187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).