5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline

C38H30N4 — CID 146181811

IUPAC5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\c1ccc(-c2nc(-n3c4ccccc4c4cc5ccccc5cc43)c3c(n2)C(C)(C)c2ccccc2-3)cc1N
InChIInChI=1S/C38H30N4/c1-4-11-23-18-19-26(21-31(23)39)36-40-35-34(28-15-7-9-16-30(28)38(35,2)3)37(41-36)42-32-17-10-8-14-27(32)29-20-24-12-5-6-13-25(24)22-33(29)42/h4-22H,39H2,1-3H3/b11-4-
InChIKeyMECJYRGSHBUYMJ-WCIBSUBMSA-N
MW542.69 g/mol
LogP9.32
Rot. Bonds3

About 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline

5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline (PubChem CID 146181811) has the molecular formula C38H30N4 and a molecular weight of 542.69 g/mol. Its IUPAC name is 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline.

Molecular Properties

Compound Name5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline
PubChem CID146181811
Molecular FormulaC38H30N4
Molecular Weight542.69 g/mol
Exact Mass542.25
IUPAC Name5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\c1ccc(-c2nc(-n3c4ccccc4c4cc5ccccc5cc43)c3c(n2)C(C)(C)c2ccccc2-3)cc1N
InChIInChI=1S/C38H30N4/c1-4-11-23-18-19-26(21-31(23)39)36-40-35-34(28-15-7-9-16-30(28)38(35,2)3)37(41-36)42-32-17-10-8-14-27(32)29-20-24-12-5-6-13-25(24)22-33(29)42/h4-22H,39H2,1-3H3/b11-4-
InChIKeyMECJYRGSHBUYMJ-WCIBSUBMSA-N
XLogP9.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-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 146391760
5-(2-dibenzofuran-2-yl-9,9-dimethyl-7-naphthalen-2-ylindeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
CID 137433710
5-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361806
5-[2-(9,9-dimethylfluoren-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361545
7-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 130334173
5-(9,9-dimethyl-4-quinolin-6-ylindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
CID 146391671
5-[5,5-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146181776
5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 146392109
14-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130334281
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391902
9-[2-(9,9-dimethylfluoren-4-yl)quinazolin-4-yl]-3-naphthalen-2-ylcarbazole
CID 126537282

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline?
The IUPAC name of 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline (CID 146181811) is 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline.
What is the SMILES notation for 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline?
The canonical SMILES for 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline is C/C=C\c1ccc(-c2nc(-n3c4ccccc4c4cc5ccccc5cc43)c3c(n2)C(C)(C)c2ccccc2-3)cc1N.
What is the InChIKey of 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline?
The InChIKey is MECJYRGSHBUYMJ-WCIBSUBMSA-N. The full InChI is InChI=1S/C38H30N4/c1-4-11-23-18-19-26(21-31(23)39)36-40-35-34(28-15-7-9-16-30(28)38(35,2)3)37(41-36)42-32-17-10-8-14-27(32)29-20-24-12-5-6-13-25(24)22-33(29)42/h4-22H,39H2,1-3H3/b11-4-.
What are the key properties of 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline?
5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline has a molecular weight of 542.69 g/mol, XLogP of 9.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline is sourced from PubChem (CID 146181811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).