5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole

C36H24N4 — CID 153453081

IUPAC5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
SMILES[C-]#[N+]c1ccc(-c2nc3c(c(-n4c5ccccc5c5cc6ccccc6cc54)n2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C36H24N4/c1-36(2)29-14-8-6-13-27(29)33-32(36)35(39-34(38-33)22-16-18-25(37-3)19-17-22)40-30-15-9-7-12-26(30)28-20-23-10-4-5-11-24(23)21-31(28)40/h4-21H,1-2H3
InChIKeyMEMVKEJZWBBAOV-UHFFFAOYSA-N
MW512.62 g/mol
LogP9.25
Rot. Bonds2

About 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole

5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole (PubChem CID 153453081) has the molecular formula C36H24N4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
PubChem CID153453081
Molecular FormulaC36H24N4
Molecular Weight512.62 g/mol
Exact Mass512.20
IUPAC Name5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
SMILES[C-]#[N+]c1ccc(-c2nc3c(c(-n4c5ccccc5c5cc6ccccc6cc54)n2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C36H24N4/c1-36(2)29-14-8-6-13-27(29)33-32(36)35(39-34(38-33)22-16-18-25(37-3)19-17-22)40-30-15-9-7-12-26(30)28-20-23-10-4-5-11-24(23)21-31(28)40/h4-21H,1-2H3
InChIKeyMEMVKEJZWBBAOV-UHFFFAOYSA-N
XLogP9.25
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 59.25
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

5-[5,5-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146181776
12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 146392053
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 153453070
5-[2-(9,9-dimethylfluoren-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361545
5-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361806
4-[4-(3-carbazol-9-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118476770
5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433547
5-[5,5-dimethyl-4-(9-phenylcarbazol-2-yl)indeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433938
17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene
CID 146392149
5-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole;7-[4-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-b]carbazole;5-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 159218476
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100168

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole (CID 153453081) is 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole is [C-]#[N+]c1ccc(-c2nc3c(c(-n4c5ccccc5c5cc6ccccc6cc54)n2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
The InChIKey is MEMVKEJZWBBAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4/c1-36(2)29-14-8-6-13-27(29)33-32(36)35(39-34(38-33)22-16-18-25(37-3)19-17-22)40-30-15-9-7-12-26(30)28-20-23-10-4-5-11-24(23)21-31(28)40/h4-21H,1-2H3.
What are the key properties of 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole has a molecular weight of 512.62 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole is sourced from PubChem (CID 153453081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).