ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene

C59H59N — CID 142551581

IUPACethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene
SMILESC#CCC/C(=C\C)c1ccc(-c2ccc(-n3c(C=C)c(/C=C\C)c4c(-c5ccccc5C)c(C)ccc43)cc2)cc1.CC.Cc1ccc(-c2ccc3c(c2)C=CCC3)cc1
InChIInChI=1S/C40H37N.C17H16.C2H6/c1-7-11-16-30(9-3)31-19-21-32(22-20-31)33-23-25-34(26-24-33)41-37(10-4)36(14-8-2)40-38(41)27-18-29(6)39(40)35-17-13-12-15-28(35)5;1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;1-2/h1,8-10,12-15,17-27H,4,11,16H2,2-3,5-6H3;3,5-12H,2,4H2,1H3;1-2H3/b14-8-,30-9+;;
InChIKeyLBAJZWDMZLRBPD-KWHFPIJASA-N
MW782.13 g/mol
LogP16.72
Rot. Bonds9

About ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene

ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene (PubChem CID 142551581) has the molecular formula C59H59N and a molecular weight of 782.13 g/mol. Its IUPAC name is ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene.

Molecular Properties

Compound Nameethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene
PubChem CID142551581
Molecular FormulaC59H59N
Molecular Weight782.13 g/mol
Exact Mass781.46
IUPAC Nameethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene
SMILESC#CCC/C(=C\C)c1ccc(-c2ccc(-n3c(C=C)c(/C=C\C)c4c(-c5ccccc5C)c(C)ccc43)cc2)cc1.CC.Cc1ccc(-c2ccc3c(c2)C=CCC3)cc1
InChIInChI=1S/C40H37N.C17H16.C2H6/c1-7-11-16-30(9-3)31-19-21-32(22-20-31)33-23-25-34(26-24-33)41-37(10-4)36(14-8-2)40-38(41)27-18-29(6)39(40)35-17-13-12-15-28(35)5;1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;1-2/h1,8-10,12-15,17-27H,4,11,16H2,2-3,5-6H3;3,5-12H,2,4H2,1H3;1-2H3/b14-8-,30-9+;;
InChIKeyLBAJZWDMZLRBPD-KWHFPIJASA-N
XLogP16.72
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.13
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene with MolForge

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Related Compounds

9-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 89302416
3-[3-ethenyl-1-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]indol-5-yl]-9-(9H-fluoren-3-yl)carbazole
CID 144619407
3-[2-ethenyl-1-[4-(4-phenylphenyl)phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-(2-phenylphenyl)carbazole
CID 177063540
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270
18-[9-[4-(5,6-dihydronaphthalen-2-yl)phenyl]carbazol-3-yl]-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15(20),16,18,21(25),22-dodecaene
CID 145085621
2-[2-[2-(5,6-dihydronaphthalen-2-yl)-6-methylphenyl]-3-methylphenyl]naphthalen-1-ol
CID 142046146
ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde
CID 145019798
N-[4-[4-(N-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
CID 130309344
ethane;3-[6-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-9,10-diphenylanthracen-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 143933879
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-[4-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9,9-dimethylfluoren-2-amine
CID 137468978
3-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]benzonitrile
CID 144604962
N-[4-[2-ethenyl-1-(3-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118487124

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene?
The IUPAC name of ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene (CID 142551581) is ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene.
What is the SMILES notation for ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene?
The canonical SMILES for ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene is C#CCC/C(=C\C)c1ccc(-c2ccc(-n3c(C=C)c(/C=C\C)c4c(-c5ccccc5C)c(C)ccc43)cc2)cc1.CC.Cc1ccc(-c2ccc3c(c2)C=CCC3)cc1.
What is the InChIKey of ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene?
The InChIKey is LBAJZWDMZLRBPD-KWHFPIJASA-N. The full InChI is InChI=1S/C40H37N.C17H16.C2H6/c1-7-11-16-30(9-3)31-19-21-32(22-20-31)33-23-25-34(26-24-33)41-37(10-4)36(14-8-2)40-38(41)27-18-29(6)39(40)35-17-13-12-15-28(35)5;1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;1-2/h1,8-10,12-15,17-27H,4,11,16H2,2-3,5-6H3;3,5-12H,2,4H2,1H3;1-2H3/b14-8-,30-9+;;.
What are the key properties of ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene?
ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene has a molecular weight of 782.13 g/mol, XLogP of 16.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-1-[4-[4-[(E)-hept-2-en-6-yn-3-yl]phenyl]phenyl]-5-methyl-4-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indole;6-(4-methylphenyl)-1,2-dihydronaphthalene is sourced from PubChem (CID 142551581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).