(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

C53H50N2O — CID 145412776

IUPAC(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
SMILESC=C1/C=C\C=C/c2ccccc2C12CC=C/C(=C\N)c1ccc(-c3cccc(C(/C=C/C(=C\Cc4ccccc4)c4ccccc4)=C/C=C\CN)c3)cc12.CO
InChIInChI=1S/C52H46N2.CH4O/c1-39-16-8-9-22-44-23-10-11-27-50(44)52(39)34-15-26-48(38-54)49-33-32-47(37-51(49)52)46-25-14-24-45(36-46)42(21-12-13-35-53)30-31-43(41-19-6-3-7-20-41)29-28-40-17-4-2-5-18-40;1-2/h2-27,29-33,36-38H,1,28,34-35,53-54H2;2H,1H3/b13-12-,16-8-,22-9-,31-30+,42-21+,43-29+,48-38+;
InChIKeySXBKSHVYNFLCDI-KUZRZULYSA-N
MW731.00 g/mol
LogP11.43
Rot. Bonds9

About (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

(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 (PubChem CID 145412776) has the molecular formula C53H50N2O and a molecular weight of 731.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145412776
Molecular FormulaC53H50N2O
Molecular Weight731.00 g/mol
Exact Mass730.39
IUPAC Name(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
SMILESC=C1/C=C\C=C/c2ccccc2C12CC=C/C(=C\N)c1ccc(-c3cccc(C(/C=C/C(=C\Cc4ccccc4)c4ccccc4)=C/C=C\CN)c3)cc12.CO
InChIInChI=1S/C52H46N2.CH4O/c1-39-16-8-9-22-44-23-10-11-27-50(44)52(39)34-15-26-48(38-54)49-33-32-47(37-51(49)52)46-25-14-24-45(36-46)42(21-12-13-35-53)30-31-43(41-19-6-3-7-20-41)29-28-40-17-4-2-5-18-40;1-2/h2-27,29-33,36-38H,1,28,34-35,53-54H2;2H,1H3/b13-12-,16-8-,22-9-,31-30+,42-21+,43-29+,48-38+;
InChIKeySXBKSHVYNFLCDI-KUZRZULYSA-N
XLogP11.43
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 511.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
(1Z,3E)-1,5-diphenyl-3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]penta-1,3-dien-1-amine
CID 142296330
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
(1Z,3E)-3,5-diphenylpenta-1,3-dien-1-amine
CID 145186823
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
(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
2-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hepta-2,4,6-trienyl]-9,9-dimethyl-7-phenylfluorene
CID 145474559
1-[3-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]phenyl]-3-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]phenyl]-5-phenylbenzene
CID 143388720
2-[9-[(2E,4Z)-hepta-2,4-dien-2-yl]-9-phenylfluoren-2-yl]cyclohexa-1,3-dien-1-amine
CID 135199373
(2E,4Z)-5-amino-N'-[(1Z,5Z)-7-imino-4-methylidene-1-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]hepta-1,5-dienyl]-2-methylpenta-2,4-dienimidamide
CID 142296219
9-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-7,7-diphenylbenzo[c]fluorene
CID 144924595
N'-[(Z)-1-[4-[3-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]naphthalen-1-yl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 176835262

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1/C=C\C=C/c2ccccc2C12CC=C/C(=C\N)c1ccc(-c3cccc(C(/C=C/C(=C\Cc4ccccc4)c4ccccc4)=C/C=C\CN)c3)cc12.CO.
What is the InChIKey of (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?
The InChIKey is SXBKSHVYNFLCDI-KUZRZULYSA-N. The full InChI is InChI=1S/C52H46N2.CH4O/c1-39-16-8-9-22-44-23-10-11-27-50(44)52(39)34-15-26-48(38-54)49-33-32-47(37-51(49)52)46-25-14-24-45(36-46)42(21-12-13-35-53)30-31-43(41-19-6-3-7-20-41)29-28-40-17-4-2-5-18-40;1-2/h2-27,29-33,36-38H,1,28,34-35,53-54H2;2H,1H3/b13-12-,16-8-,22-9-,31-30+,42-21+,43-29+,48-38+;.
What are the key properties of (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?
(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 has a molecular weight of 731.00 g/mol, XLogP of 11.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145412776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).