4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline

C40H32N2 — CID 138506761

IUPAC4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline
SMILESC#C/C(=C\C=C/C)c1cc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)ccc1Nc1ccccc1
InChIInChI=1S/C40H32N2/c1-5-7-15-27(6-2)32-24-29(22-23-37(32)41-28-16-9-8-10-17-28)42-38-21-14-12-19-31(38)34-25-33-30-18-11-13-20-35(30)40(3,4)36(33)26-39(34)42/h2,5,7-26,41H,1,3-4H3/b7-5-,27-15+
InChIKeyOVYMQLFEQMUWHV-VTPBEVPDSA-N
MW540.71 g/mol
LogP10.43
Rot. Bonds5

About 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline

4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline (PubChem CID 138506761) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline.

Molecular Properties

Compound Name4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline
PubChem CID138506761
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline
SMILESC#C/C(=C\C=C/C)c1cc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)ccc1Nc1ccccc1
InChIInChI=1S/C40H32N2/c1-5-7-15-27(6-2)32-24-29(22-23-37(32)41-28-16-9-8-10-17-28)42-38-21-14-12-19-31(38)34-25-33-30-18-11-13-20-35(30)40(3,4)36(33)26-39(34)42/h2,5,7-26,41H,1,3-4H3/b7-5-,27-15+
InChIKeyOVYMQLFEQMUWHV-VTPBEVPDSA-N
XLogP10.43
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
2-carbazol-9-yl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166882509
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
5-(3-carbazol-9-yl-4-phenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 126592248
7,7-dimethyl-5-(7,9,9-trimethylfluoren-2-yl)indeno[2,1-b]carbazole
CID 118214461
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252
5-(8-carbazol-9-yldibenzofuran-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 89472024
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline?
The IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline (CID 138506761) is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline.
What is the SMILES notation for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline?
The canonical SMILES for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline is C#C/C(=C\C=C/C)c1cc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)ccc1Nc1ccccc1.
What is the InChIKey of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline?
The InChIKey is OVYMQLFEQMUWHV-VTPBEVPDSA-N. The full InChI is InChI=1S/C40H32N2/c1-5-7-15-27(6-2)32-24-29(22-23-37(32)41-28-16-9-8-10-17-28)42-38-21-14-12-19-31(38)34-25-33-30-18-11-13-20-35(30)40(3,4)36(33)26-39(34)42/h2,5,7-26,41H,1,3-4H3/b7-5-,27-15+.
What are the key properties of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline?
4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline has a molecular weight of 540.71 g/mol, XLogP of 10.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-N-phenylaniline is sourced from PubChem (CID 138506761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).