1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene

C43H44 — CID 142385001

IUPAC1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene
SMILESC=C/C=C(\C=C/C)C(C)(C)c1cccc(-c2cccc(-c3ccc(C(/C=C\C)=C(\C)C=C)c(C)c3)c2)c1-c1ccccc1
InChIInChI=1S/C43H44/c1-9-18-37(19-10-2)43(7,8)41-26-17-25-40(42(41)33-21-14-13-15-22-33)36-24-16-23-34(30-36)35-27-28-39(32(6)29-35)38(20-11-3)31(5)12-4/h9-30H,1,4H2,2-3,5-8H3/b19-10-,20-11-,37-18+,38-31+
InChIKeyVVVSIBGQMNAZMG-CMOSNXCBSA-N
MW560.83 g/mol
LogP12.50
Rot. Bonds10

About 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene

1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene (PubChem CID 142385001) has the molecular formula C43H44 and a molecular weight of 560.83 g/mol. Its IUPAC name is 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene.

Molecular Properties

Compound Name1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene
PubChem CID142385001
Molecular FormulaC43H44
Molecular Weight560.83 g/mol
Exact Mass560.34
IUPAC Name1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene
SMILESC=C/C=C(\C=C/C)C(C)(C)c1cccc(-c2cccc(-c3ccc(C(/C=C\C)=C(\C)C=C)c(C)c3)c2)c1-c1ccccc1
InChIInChI=1S/C43H44/c1-9-18-37(19-10-2)43(7,8)41-26-17-25-40(42(41)33-21-14-13-15-22-33)36-24-16-23-34(30-36)35-27-28-39(32(6)29-35)38(20-11-3)31(5)12-4/h9-30H,1,4H2,2-3,5-8H3/b19-10-,20-11-,37-18+,38-31+
InChIKeyVVVSIBGQMNAZMG-CMOSNXCBSA-N
XLogP12.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole
CID 145419269
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
1-methyl-2-phenyl-3-(3-phenylphenyl)benzene
CID 59171668
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
CID 134219934
(Z)-but-2-ene;1-methyl-3-(4-phenylphenyl)benzene;prop-1-ene
CID 145212075
1-methyl-2-[(2Z,4E,6Z)-5-methylocta-2,4,6-trien-4-yl]benzene
CID 144820853
4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine
CID 167054725
4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene
CID 144640238
1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
CID 144613405
1-methyl-3-(3-phenylphenyl)benzene;prop-1-ene
CID 142561273
1,3-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-5-[(2E)-penta-2,4-dien-2-yl]-2-phenylbenzene
CID 174013774

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene?
The IUPAC name of 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene (CID 142385001) is 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene.
What is the SMILES notation for 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene?
The canonical SMILES for 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene is C=C/C=C(\C=C/C)C(C)(C)c1cccc(-c2cccc(-c3ccc(C(/C=C\C)=C(\C)C=C)c(C)c3)c2)c1-c1ccccc1.
What is the InChIKey of 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene?
The InChIKey is VVVSIBGQMNAZMG-CMOSNXCBSA-N. The full InChI is InChI=1S/C43H44/c1-9-18-37(19-10-2)43(7,8)41-26-17-25-40(42(41)33-21-14-13-15-22-33)36-24-16-23-34(30-36)35-27-28-39(32(6)29-35)38(20-11-3)31(5)12-4/h9-30H,1,4H2,2-3,5-8H3/b19-10-,20-11-,37-18+,38-31+.
What are the key properties of 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene?
1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene has a molecular weight of 560.83 g/mol, XLogP of 12.50, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-3-[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-phenylbenzene is sourced from PubChem (CID 142385001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).