2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole

C50H41NO — CID 145437085

IUPAC2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole
SMILESC=C/C=C\C(=C/C)c1cc(/C(C=C)=C/CC)cc(-c2nc3c(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)cc3o2)c1
InChIInChI=1S/C50H41NO/c1-5-9-19-36(8-4)44-30-43(35(7-3)18-6-2)31-46(32-44)50-51-49-47(42-27-17-25-40(29-42)38-22-14-11-15-23-38)33-45(34-48(49)52-50)41-26-16-24-39(28-41)37-20-12-10-13-21-37/h5,7-34H,1,3,6H2,2,4H3/b19-9-,35-18+,36-8+
InChIKeySLRBVVWMKMTBGE-SMAVZMIQSA-N
MW671.88 g/mol
LogP14.29
Rot. Bonds11

About 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole

2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole (PubChem CID 145437085) has the molecular formula C50H41NO and a molecular weight of 671.88 g/mol. Its IUPAC name is 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole
PubChem CID145437085
Molecular FormulaC50H41NO
Molecular Weight671.88 g/mol
Exact Mass671.32
IUPAC Name2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole
SMILESC=C/C=C\C(=C/C)c1cc(/C(C=C)=C/CC)cc(-c2nc3c(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)cc3o2)c1
InChIInChI=1S/C50H41NO/c1-5-9-19-36(8-4)44-30-43(35(7-3)18-6-2)31-46(32-44)50-51-49-47(42-27-17-25-40(29-42)38-22-14-11-15-23-38)33-45(34-48(49)52-50)41-26-16-24-39(28-41)37-20-12-10-13-21-37/h5,7-34H,1,3,6H2,2,4H3/b19-9-,35-18+,36-8+
InChIKeySLRBVVWMKMTBGE-SMAVZMIQSA-N
XLogP14.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 514.29
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

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole
CID 159462054
3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
CID 144782355
6-(3-dibenzofuran-4-ylphenyl)-2,4-bis(4-phenylphenyl)-1,3-benzoxazole
CID 137473418
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-6-pyridin-3-yl-1,3-benzoxazole
CID 153310215
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
(2Z)-1-(3-methyl-5-phenylphenyl)penta-2,4-dien-1-imine
CID 144968069
3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole
CID 156510418
4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473226
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole (CID 145437085) is 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole is C=C/C=C\C(=C/C)c1cc(/C(C=C)=C/CC)cc(-c2nc3c(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)cc3o2)c1.
What is the InChIKey of 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole?
The InChIKey is SLRBVVWMKMTBGE-SMAVZMIQSA-N. The full InChI is InChI=1S/C50H41NO/c1-5-9-19-36(8-4)44-30-43(35(7-3)18-6-2)31-46(32-44)50-51-49-47(42-27-17-25-40(29-42)38-22-14-11-15-23-38)33-45(34-48(49)52-50)41-26-16-24-39(28-41)37-20-12-10-13-21-37/h5,7-34H,1,3,6H2,2,4H3/b19-9-,35-18+,36-8+.
What are the key properties of 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole?
2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole has a molecular weight of 671.88 g/mol, XLogP of 14.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 145437085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).