N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene

C70H83N — CID 166096267

IUPACN-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene
SMILESC=C(/C=C(\N=C(C)C)c1cccc(-c2ccccc2)c1)C1=CC=CCC1.CC.CCC.CCC.CCCc1ccccc1.Cc1ccccc1-c1c(C)ccc2c3cccc(C)c3c3c(C)cccc3c12
InChIInChI=1S/C28H24.C25H25N.C9H12.2C3H8.C2H6/c1-17-9-5-6-12-21(17)25-20(4)15-16-23-22-13-7-10-18(2)26(22)27-19(3)11-8-14-24(27)28(23)25;1-19(2)26-25(17-20(3)21-11-6-4-7-12-21)24-16-10-15-23(18-24)22-13-8-5-9-14-22;1-2-6-9-7-4-3-5-8-9;2*1-3-2;1-2/h5-16H,1-4H3;4-6,8-11,13-18H,3,7,12H2,1-2H3;3-5,7-8H,2,6H2,1H3;2*3H2,1-2H3;1-2H3/b;25-17-;;;;
InChIKeyFLVLVKDTFCESTP-WORDMAJLSA-N
MW938.44 g/mol
LogP21.55
Rot. Bonds8

About N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene

N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene (PubChem CID 166096267) has the molecular formula C70H83N and a molecular weight of 938.44 g/mol. Its IUPAC name is N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene.

Molecular Properties

Compound NameN-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene
PubChem CID166096267
Molecular FormulaC70H83N
Molecular Weight938.44 g/mol
Exact Mass937.65
IUPAC NameN-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene
SMILESC=C(/C=C(\N=C(C)C)c1cccc(-c2ccccc2)c1)C1=CC=CCC1.CC.CCC.CCC.CCCc1ccccc1.Cc1ccccc1-c1c(C)ccc2c3cccc(C)c3c3c(C)cccc3c12
InChIInChI=1S/C28H24.C25H25N.C9H12.2C3H8.C2H6/c1-17-9-5-6-12-21(17)25-20(4)15-16-23-22-13-7-10-18(2)26(22)27-19(3)11-8-14-24(27)28(23)25;1-19(2)26-25(17-20(3)21-11-6-4-7-12-21)24-16-10-15-23(18-24)22-13-8-5-9-14-22;1-2-6-9-7-4-3-5-8-9;2*1-3-2;1-2/h5-16H,1-4H3;4-6,8-11,13-18H,3,7,12H2,1-2H3;3-5,7-8H,2,6H2,1H3;2*3H2,1-2H3;1-2H3/b;25-17-;;;;
InChIKeyFLVLVKDTFCESTP-WORDMAJLSA-N
XLogP21.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.44
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-[3-[(1Z)-1-[3-[(2E,4E)-5-cyclohexa-1,3-dien-1-yl-3-phenylhexa-2,4-dienyl]phenyl]-3-(5,6-dihydrophenanthren-9-yl)buta-1,3-dienyl]-4-methylphenyl]phenanthrene;ethane
CID 144746019
N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
CID 144969058
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine
CID 139418446
1-methyl-2-(3-propylphenyl)benzene
CID 143365994
1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene
CID 142323613
6-cyclohexa-1,3-dien-1-yl-9-[4-[4-[(3Z)-hepta-1,3,6-trien-2-yl]-3-methylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-[3-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]carbazole;ethane
CID 142569190
1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane
CID 144745994
1-phenyl-3-propylbenzene
CID 4110465
1-[3-(4-methylphenyl)phenyl]-N-[(1Z)-3-(4-methylphenyl)-1-phenylbuta-1,3-dienyl]ethanimine
CID 144588515
1-methyl-4-phenyl-2-(4-propylphenyl)benzene
CID 123627409
1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene
CID 144745995
ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene
CID 144705150

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene?
The IUPAC name of N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene (CID 166096267) is N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene.
What is the SMILES notation for N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene?
The canonical SMILES for N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene is C=C(/C=C(\N=C(C)C)c1cccc(-c2ccccc2)c1)C1=CC=CCC1.CC.CCC.CCC.CCCc1ccccc1.Cc1ccccc1-c1c(C)ccc2c3cccc(C)c3c3c(C)cccc3c12.
What is the InChIKey of N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene?
The InChIKey is FLVLVKDTFCESTP-WORDMAJLSA-N. The full InChI is InChI=1S/C28H24.C25H25N.C9H12.2C3H8.C2H6/c1-17-9-5-6-12-21(17)25-20(4)15-16-23-22-13-7-10-18(2)26(22)27-19(3)11-8-14-24(27)28(23)25;1-19(2)26-25(17-20(3)21-11-6-4-7-12-21)24-16-10-15-23(18-24)22-13-8-5-9-14-22;1-2-6-9-7-4-3-5-8-9;2*1-3-2;1-2/h5-16H,1-4H3;4-6,8-11,13-18H,3,7,12H2,1-2H3;3-5,7-8H,2,6H2,1H3;2*3H2,1-2H3;1-2H3/b;25-17-;;;;.
What are the key properties of N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene?
N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene has a molecular weight of 938.44 g/mol, XLogP of 21.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene is sourced from PubChem (CID 166096267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).