2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline

C57H50N2 — CID 142293423

IUPAC2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline
SMILESC=C/C=C\C=C/c1ccccc1C1(c2ccccc2N)C(=C)/C=C\c2ccccc2Cc2ccc(C(/C=C/C=C(\C=C/N)c3ccccc3)=C/Cc3ccccc3)cc21
InChIInChI=1S/C57H50N2/c1-3-4-5-10-25-49-26-15-16-30-53(49)57(54-31-17-18-32-56(54)59)43(2)33-35-46-24-13-14-27-50(46)41-52-38-37-51(42-55(52)57)47(36-34-44-20-8-6-9-21-44)28-19-29-48(39-40-58)45-22-11-7-12-23-45/h3-33,35-40,42H,1-2,34,41,58-59H2/b5-4-,25-10-,28-19+,35-33-,40-39-,47-36+,48-29+
InChIKeyMNPUQBRSVDJWCC-WXEZTNCNSA-N
MW763.04 g/mol
LogP13.27
Rot. Bonds12

About 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline

2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline (PubChem CID 142293423) has the molecular formula C57H50N2 and a molecular weight of 763.04 g/mol. Its IUPAC name is 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline.

Molecular Properties

Compound Name2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline
PubChem CID142293423
Molecular FormulaC57H50N2
Molecular Weight763.04 g/mol
Exact Mass762.40
IUPAC Name2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline
SMILESC=C/C=C\C=C/c1ccccc1C1(c2ccccc2N)C(=C)/C=C\c2ccccc2Cc2ccc(C(/C=C/C=C(\C=C/N)c3ccccc3)=C/Cc3ccccc3)cc21
InChIInChI=1S/C57H50N2/c1-3-4-5-10-25-49-26-15-16-30-53(49)57(54-31-17-18-32-56(54)59)43(2)33-35-46-24-13-14-27-50(46)41-52-38-37-51(42-55(52)57)47(36-34-44-20-8-6-9-21-44)28-19-29-48(39-40-58)45-22-11-7-12-23-45/h3-33,35-40,42H,1-2,34,41,58-59H2/b5-4-,25-10-,28-19+,35-33-,40-39-,47-36+,48-29+
InChIKeyMNPUQBRSVDJWCC-WXEZTNCNSA-N
XLogP13.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 513.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline with MolForge

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Related Compounds

(1Z,3E)-3,5-diphenylpenta-1,3-dien-1-amine
CID 145186823
(2Z,4E,6E,8E)-5-[3-[(5E,7'Z,9'Z)-5-(aminomethylidene)-6'-methylidenespiro[8H-benzo[7]annulene-9,5'-benzo[8]annulene]-2-yl]phenyl]-8,10-diphenyldeca-2,4,6,8-tetraen-1-amine;methanol
CID 145412776
2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline
CID 142293478
(Z)-[(7Z,9Z,11'Z,13'Z)-6'-[(1E,3Z,5E)-1,7-diamino-7-phenylhepta-1,3,5-trien-2-yl]-10'-methylidenespiro[benzo[8]annulene-5,9'-tricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,11,13,17,19-octaene]-6-ylidene]methanol;methanethiol;prop-1-en-2-ylbenzene
CID 142293570
3-phenyl-9-[6-[3-[3-[(2E,4Z)-1-phenylhepta-2,4,6-trien-3-yl]phenyl]phenyl]-9H-fluoren-3-yl]carbazole
CID 155111390
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
tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
CID 19088523
(1Z,3E)-5-(6-methylcyclohexa-1,5-dien-1-yl)-3-phenylpenta-1,3-dien-1-amine
CID 144661992
(1Z,3E)-1,5-diphenyl-3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]penta-1,3-dien-1-amine
CID 142296330
(1E,3E,5Z,7E,9E,11Z)-10-[3-[(3Z,5Z)-2-methylidene-7H-1-benzoxonin-11-yl]phenyl]-4-phenyl-12-(4-phenylphenyl)dodeca-1,3,5,7,9,11-hexaen-1-amine
CID 145280401
(6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]
CID 142293305
2-[(1E)-buta-1,3-dienyl]aniline
CID 12715427

Frequently Asked Questions

What is the IUPAC name of 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline?
The IUPAC name of 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline (CID 142293423) is 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline.
What is the SMILES notation for 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline?
The canonical SMILES for 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline is C=C/C=C\C=C/c1ccccc1C1(c2ccccc2N)C(=C)/C=C\c2ccccc2Cc2ccc(C(/C=C/C=C(\C=C/N)c3ccccc3)=C/Cc3ccccc3)cc21.
What is the InChIKey of 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline?
The InChIKey is MNPUQBRSVDJWCC-WXEZTNCNSA-N. The full InChI is InChI=1S/C57H50N2/c1-3-4-5-10-25-49-26-15-16-30-53(49)57(54-31-17-18-32-56(54)59)43(2)33-35-46-24-13-14-27-50(46)41-52-38-37-51(42-55(52)57)47(36-34-44-20-8-6-9-21-44)28-19-29-48(39-40-58)45-22-11-7-12-23-45/h3-33,35-40,42H,1-2,34,41,58-59H2/b5-4-,25-10-,28-19+,35-33-,40-39-,47-36+,48-29+.
What are the key properties of 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline?
2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline has a molecular weight of 763.04 g/mol, XLogP of 13.27, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11Z)-6-[(2E,4E,6E,8Z)-9-amino-1,7-diphenylnona-2,4,6,8-tetraen-3-yl]-9-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-10-methylidene-9-tricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaenyl]aniline is sourced from PubChem (CID 142293423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).