(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

C57H58N2OS — CID 142293570

IUPAC(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
SMILESC=C(C)c1ccccc1.C=C1/C=C\C=C/CCc2ccccc2Cc2ccc(C(/C=C\C=C\C(N)c3ccccc3)=C/N)cc2C12C(=C\O)/C=C\C=C/c1ccccc12.CS
InChIInChI=1S/C47H44N2O.C9H10.CH4S/c1-35-17-5-2-3-6-18-36-19-9-10-24-39(36)31-41-30-29-40(42(33-48)25-13-16-28-46(49)38-22-7-4-8-23-38)32-45(41)47(35)43(34-50)26-14-11-20-37-21-12-15-27-44(37)47;1-8(2)9-6-4-3-5-7-9;1-2/h2-5,7-17,19-30,32-34,46,50H,1,6,18,31,48-49H2;3-7H,1H2,2H3;2H,1H3/b3-2-,17-5-,20-11-,25-13-,26-14-,28-16+,42-33+,43-34-;;
InChIKeyXMYJTDJQXFDYBY-PGBCPYBOSA-N
MW819.17 g/mol
LogP13.58
Rot. Bonds6

About (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

(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 (PubChem CID 142293570) has the molecular formula C57H58N2OS and a molecular weight of 819.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142293570
Molecular FormulaC57H58N2OS
Molecular Weight819.17 g/mol
Exact Mass818.43
IUPAC Name(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
SMILESC=C(C)c1ccccc1.C=C1/C=C\C=C/CCc2ccccc2Cc2ccc(C(/C=C\C=C\C(N)c3ccccc3)=C/N)cc2C12C(=C\O)/C=C\C=C/c1ccccc12.CS
InChIInChI=1S/C47H44N2O.C9H10.CH4S/c1-35-17-5-2-3-6-18-36-19-9-10-24-39(36)31-41-30-29-40(42(33-48)25-13-16-28-46(49)38-22-7-4-8-23-38)32-45(41)47(35)43(34-50)26-14-11-20-37-21-12-15-27-44(37)47;1-8(2)9-6-4-3-5-7-9;1-2/h2-5,7-17,19-30,32-34,46,50H,1,6,18,31,48-49H2;3-7H,1H2,2H3;2H,1H3/b3-2-,17-5-,20-11-,25-13-,26-14-,28-16+,42-33+,43-34-;;
InChIKeyXMYJTDJQXFDYBY-PGBCPYBOSA-N
XLogP13.58
TPSA72.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.17
LogP ≤ 513.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
ethane;(7Z,9Z)-6-methylidene-11,12-dihydro-5H-benzo[10]annulene
CID 144619160
(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
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
CID 142424749
CID 142424749
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
prop-1-en-2-ylbenzene;silane
CID 174724970
(2Z)-4-cyclohexa-2,4-dien-1-yl-1-[4-[2-(9-phenylxanthen-9-yl)cyclohexa-1,3-dien-1-yl]phenyl]penta-2,4-dien-1-amine
CID 138636147
(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
(2E,4E)-1-cyclohexa-1,3-dien-1-yl-3-phenylhexa-2,4-dien-1-amine
CID 144815881
N'-benzyl-N-methylidene-2'-prop-1-en-2-ylspiro[5,6-dihydrofluorene-9,9'-fluorene]-2-carboximidamide
CID 166990759
(2E)-3-cyclohexa-1,3-dien-1-yl-1-phenylpenta-2,4-dien-1-amine
CID 142504385

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)c1ccccc1.C=C1/C=C\C=C/CCc2ccccc2Cc2ccc(C(/C=C\C=C\C(N)c3ccccc3)=C/N)cc2C12C(=C\O)/C=C\C=C/c1ccccc12.CS.
What is the InChIKey of (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?
The InChIKey is XMYJTDJQXFDYBY-PGBCPYBOSA-N. The full InChI is InChI=1S/C47H44N2O.C9H10.CH4S/c1-35-17-5-2-3-6-18-36-19-9-10-24-39(36)31-41-30-29-40(42(33-48)25-13-16-28-46(49)38-22-7-4-8-23-38)32-45(41)47(35)43(34-50)26-14-11-20-37-21-12-15-27-44(37)47;1-8(2)9-6-4-3-5-7-9;1-2/h2-5,7-17,19-30,32-34,46,50H,1,6,18,31,48-49H2;3-7H,1H2,2H3;2H,1H3/b3-2-,17-5-,20-11-,25-13-,26-14-,28-16+,42-33+,43-34-;;.
What are the key properties of (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?
(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 has a molecular weight of 819.17 g/mol, XLogP of 13.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142293570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).