3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole

C50H42N2 — CID 156510474

IUPAC3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole
SMILESC=C/C(=C\C=C/C)c1ccc(-n2c(C)cccccc3c2C=CC(c2ccc4c(c2)c2ccccc2n4-c2cccc(-c4ccccc4)c2)C3)cc1
InChIInChI=1S/C50H42N2/c1-4-6-17-37(5-2)39-25-29-44(30-26-39)51-36(3)16-9-7-12-20-43-33-41(27-31-48(43)51)42-28-32-50-47(35-42)46-23-13-14-24-49(46)52(50)45-22-15-21-40(34-45)38-18-10-8-11-19-38/h4-32,34-35,41H,2,33H2,1,3H3/b6-4-,9-7-,20-12-,36-16-,37-17+
InChIKeyMGRNHNFMZAKHFV-AGUWUKQNSA-N
MW670.90 g/mol
LogP13.17
Rot. Bonds7

About 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole

3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 156510474) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole
PubChem CID156510474
Molecular FormulaC50H42N2
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC Name3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole
SMILESC=C/C(=C\C=C/C)c1ccc(-n2c(C)cccccc3c2C=CC(c2ccc4c(c2)c2ccccc2n4-c2cccc(-c4ccccc4)c2)C3)cc1
InChIInChI=1S/C50H42N2/c1-4-6-17-37(5-2)39-25-29-44(30-26-39)51-36(3)16-9-7-12-20-43-33-41(27-31-48(43)51)42-28-32-50-47(35-42)46-23-13-14-24-49(46)52(50)45-22-15-21-40(34-45)38-18-10-8-11-19-38/h4-32,34-35,41H,2,33H2,1,3H3/b6-4-,9-7-,20-12-,36-16-,37-17+
InChIKeyMGRNHNFMZAKHFV-AGUWUKQNSA-N
XLogP13.17
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[3-[9-(3-phenylphenyl)-3,4-dihydrocarbazol-3-yl]carbazol-9-yl]aniline
CID 166696096
3-[9-[3,5-bis(3-fluorophenyl)phenyl]-3,4-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163674925
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-[4-[3-(4-methylphenyl)-5-[4-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole;2-methyl-1-(2-methylphenyl)-4-phenylbenzene
CID 143723538
3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 155119518
[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
CID 177036038
[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
CID 145148628
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 71086025
3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161279377
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161418420
9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118014168
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole?
The IUPAC name of 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole (CID 156510474) is 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole.
What is the SMILES notation for 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole?
The canonical SMILES for 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole is C=C/C(=C\C=C/C)c1ccc(-n2c(C)cccccc3c2C=CC(c2ccc4c(c2)c2ccccc2n4-c2cccc(-c4ccccc4)c2)C3)cc1.
What is the InChIKey of 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole?
The InChIKey is MGRNHNFMZAKHFV-AGUWUKQNSA-N. The full InChI is InChI=1S/C50H42N2/c1-4-6-17-37(5-2)39-25-29-44(30-26-39)51-36(3)16-9-7-12-20-43-33-41(27-31-48(43)51)42-28-32-50-47(35-42)46-23-13-14-24-49(46)52(50)45-22-15-21-40(34-45)38-18-10-8-11-19-38/h4-32,34-35,41H,2,33H2,1,3H3/b6-4-,9-7-,20-12-,36-16-,37-17+.
What are the key properties of 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole?
3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 670.90 g/mol, XLogP of 13.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 156510474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).