1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene

C59H53N — CID 144661430

IUPAC1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene
SMILESC#C/C=C\C(=C/CC)N1c2ccccc2C2=CC(c3ccc(C)cc3)=CCC21.Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25N.C19H16.C13H12/c1-4-6-10-23(9-5-2)28-26-12-8-7-11-24(26)25-19-22(17-18-27(25)28)21-15-13-20(3)14-16-21;1-15-7-9-17(10-8-15)19-13-11-18(12-14-19)16-5-3-2-4-6-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1,6-17,19,27H,5,18H2,2-3H3;2-14H,1H3;2-10H,1H3/b10-6-,23-9+;;
InChIKeyZKRYKOHFELPBKX-DHDUJVRDSA-N
MW776.08 g/mol
LogP15.53
Rot. Bonds7

About 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene

1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene (PubChem CID 144661430) has the molecular formula C59H53N and a molecular weight of 776.08 g/mol. Its IUPAC name is 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene
PubChem CID144661430
Molecular FormulaC59H53N
Molecular Weight776.08 g/mol
Exact Mass775.42
IUPAC Name1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene
SMILESC#C/C=C\C(=C/CC)N1c2ccccc2C2=CC(c3ccc(C)cc3)=CCC21.Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25N.C19H16.C13H12/c1-4-6-10-23(9-5-2)28-26-12-8-7-11-24(26)25-19-22(17-18-27(25)28)21-15-13-20(3)14-16-21;1-15-7-9-17(10-8-15)19-13-11-18(12-14-19)16-5-3-2-4-6-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1,6-17,19,27H,5,18H2,2-3H3;2-14H,1H3;2-10H,1H3/b10-6-,23-9+;;
InChIKeyZKRYKOHFELPBKX-DHDUJVRDSA-N
XLogP15.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-9-phenyl-1,9a-dihydrocarbazole
CID 144661384
3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066
3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 118860987
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
1,1'-biphenyl;toluene
CID 18366440
N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline
CID 143019222
10-(4-methyl-2-phenylphenyl)phenoselenazine
CID 59572997
but-1-yne;toluene
CID 160606146
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
1-methyl-3-(4-methylphenyl)benzene;propan-1-imine
CID 144963776
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene?
The IUPAC name of 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene (CID 144661430) is 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene?
The canonical SMILES for 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene is C#C/C=C\C(=C/CC)N1c2ccccc2C2=CC(c3ccc(C)cc3)=CCC21.Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene?
The InChIKey is ZKRYKOHFELPBKX-DHDUJVRDSA-N. The full InChI is InChI=1S/C27H25N.C19H16.C13H12/c1-4-6-10-23(9-5-2)28-26-12-8-7-11-24(26)25-19-22(17-18-27(25)28)21-15-13-20(3)14-16-21;1-15-7-9-17(10-8-15)19-13-11-18(12-14-19)16-5-3-2-4-6-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1,6-17,19,27H,5,18H2,2-3H3;2-14H,1H3;2-10H,1H3/b10-6-,23-9+;;.
What are the key properties of 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene?
1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene has a molecular weight of 776.08 g/mol, XLogP of 15.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylbenzene;3-(4-methylphenyl)-9-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]-1,9a-dihydrocarbazole;1-methyl-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 144661430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).