ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline

C66H74N2O — CID 142293449

IUPACethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline
SMILESC/C=C/C=C\C=C/N.C=C1/C=C\C=C/C(=C)C(C)(c2cc3ccccc3cc2-c2ccc(-c3ccc(C4CC=CC=C4C)cc3)cc2)C/C=C\CC1.CC.CO.Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H42.C12H11N.C7H11N.C2H6.CH4O/c1-32-14-6-5-13-29-44(4,34(3)17-9-7-15-32)43-31-40-19-11-10-18-39(40)30-42(43)38-27-23-36(24-28-38)35-21-25-37(26-22-35)41-20-12-8-16-33(41)2;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-3-4-5-6-7-8;2*1-2/h5,7-13,15-19,21-28,30-31,41H,1,3,6,14,20,29H2,2,4H3;1-9H,13H2;2-7H,8H2,1H3;1-2H3;2H,1H3/b13-5-,15-7-,17-9-;;3-2+,5-4-,7-6-;;
InChIKeyFKNSZUFLVGMOOE-STJPENNZSA-N
MW911.33 g/mol
LogP17.55
Rot. Bonds7

About ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline

ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline (PubChem CID 142293449) has the molecular formula C66H74N2O and a molecular weight of 911.33 g/mol. Its IUPAC name is ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline.

Molecular Properties

Compound Nameethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline
PubChem CID142293449
Molecular FormulaC66H74N2O
Molecular Weight911.33 g/mol
Exact Mass910.58
IUPAC Nameethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline
SMILESC/C=C/C=C\C=C/N.C=C1/C=C\C=C/C(=C)C(C)(c2cc3ccccc3cc2-c2ccc(-c3ccc(C4CC=CC=C4C)cc3)cc2)C/C=C\CC1.CC.CO.Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H42.C12H11N.C7H11N.C2H6.CH4O/c1-32-14-6-5-13-29-44(4,34(3)17-9-7-15-32)43-31-40-19-11-10-18-39(40)30-42(43)38-27-23-36(24-28-38)35-21-25-37(26-22-35)41-20-12-8-16-33(41)2;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-3-4-5-6-7-8;2*1-2/h5,7-13,15-19,21-28,30-31,41H,1,3,6,14,20,29H2,2,4H3;1-9H,13H2;2-7H,8H2,1H3;1-2H3;2H,1H3/b13-5-,15-7-,17-9-;;3-2+,5-4-,7-6-;;
InChIKeyFKNSZUFLVGMOOE-STJPENNZSA-N
XLogP17.55
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.33
LogP ≤ 517.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline with MolForge

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Related Compounds

methanol;(9Z)-6-methylidenespiro[7,8-dihydrobenzo[8]annulene-5,11'-benzo[b]fluorene]-2'-amine;[(2E,4E,6Z,8E)-1-phenyldeca-2,4,6,8-tetraen-5-yl]benzene
CID 142293526
bis(1,4-diphenylbenzene);tetrakis(11-methylbenzo[b]fluoren-11-ol);tetrakis(9-methylfluoren-9-ol);naphthalene
CID 158732908
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 155203991
ethane;4-naphthalen-2-ylaniline;prop-1-ene
CID 145312998
11,11-dimethyl-2-(9-naphthalen-2-yl-4b,5-dihydrocarbazol-3-yl)-5-(3-phenylphenyl)indeno[1,2-b]carbazole
CID 145080000
2-[9,9-dimethyl-7-[3-(2-phenylcyclohexa-2,4-dien-1-yl)phenyl]fluoren-2-yl]-7-(9,9-dimethyl-7-phenylfluoren-2-yl)-9,9-dimethylfluorene
CID 143207701
anthracene;benzene;1,1'-biphenyl;hexakis(9,9-dimethylfluorene);ethane;naphthalene;toluene
CID 161069048
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163493770
3-[9-(9,9-dimethylfluoren-3-yl)-4b,5-dihydrocarbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 167134855
ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine
CID 142293336
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;ethane;ethene;methane;bis(prop-1-ene)
CID 145137691
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;naphthalene
CID 158911648

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline?
The IUPAC name of ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline (CID 142293449) is ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline.
What is the SMILES notation for ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline?
The canonical SMILES for ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline is C/C=C/C=C\C=C/N.C=C1/C=C\C=C/C(=C)C(C)(c2cc3ccccc3cc2-c2ccc(-c3ccc(C4CC=CC=C4C)cc3)cc2)C/C=C\CC1.CC.CO.Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline?
The InChIKey is FKNSZUFLVGMOOE-STJPENNZSA-N. The full InChI is InChI=1S/C44H42.C12H11N.C7H11N.C2H6.CH4O/c1-32-14-6-5-13-29-44(4,34(3)17-9-7-15-32)43-31-40-19-11-10-18-39(40)30-42(43)38-27-23-36(24-28-38)35-21-25-37(26-22-35)41-20-12-8-16-33(41)2;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-3-4-5-6-7-8;2*1-2/h5,7-13,15-19,21-28,30-31,41H,1,3,6,14,20,29H2,2,4H3;1-9H,13H2;2-7H,8H2,1H3;1-2H3;2H,1H3/b13-5-,15-7-,17-9-;;3-2+,5-4-,7-6-;;.
What are the key properties of ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline?
ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline has a molecular weight of 911.33 g/mol, XLogP of 17.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,3Z,5E)-hepta-1,3,5-trien-1-amine;methanol;2-[4-[4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-3-[(3Z,5Z,10Z)-1-methyl-2,7-dimethylidenecyclododeca-3,5,10-trien-1-yl]naphthalene;4-phenylaniline is sourced from PubChem (CID 142293449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).