(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine

C52H43NS — CID 144660684

IUPAC(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine
SMILESC=Cc1sc2c(-c3cccc(N(C4=C/CC(c5ccccc5)(c5ccccc5)c5ccccc5C(=C)/C=C\4)c4cccc(C)c4)c3)cccc2c1/C=C\C
InChIInChI=1S/C52H43NS/c1-5-18-47-48-29-17-28-46(51(48)54-50(47)6-2)39-20-16-26-44(36-39)53(43-25-15-19-37(3)35-43)42-32-31-38(4)45-27-13-14-30-49(45)52(34-33-42,40-21-9-7-10-22-40)41-23-11-8-12-24-41/h5-33,35-36H,2,4,34H2,1,3H3/b18-5-,32-31-,42-33+
InChIKeyLFXXTFAUHWXDLC-GUZAPKTESA-N
MW713.99 g/mol
LogP14.58
Rot. Bonds8

About (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine

(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine (PubChem CID 144660684) has the molecular formula C52H43NS and a molecular weight of 713.99 g/mol. Its IUPAC name is (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine.

Molecular Properties

Compound Name(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine
PubChem CID144660684
Molecular FormulaC52H43NS
Molecular Weight713.99 g/mol
Exact Mass713.31
IUPAC Name(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine
SMILESC=Cc1sc2c(-c3cccc(N(C4=C/CC(c5ccccc5)(c5ccccc5)c5ccccc5C(=C)/C=C\4)c4cccc(C)c4)c3)cccc2c1/C=C\C
InChIInChI=1S/C52H43NS/c1-5-18-47-48-29-17-28-46(51(48)54-50(47)6-2)39-20-16-26-44(36-39)53(43-25-15-19-37(3)35-43)42-32-31-38(4)45-27-13-14-30-49(45)52(34-33-42,40-21-9-7-10-22-40)41-23-11-8-12-24-41/h5-33,35-36H,2,4,34H2,1,3H3/b18-5-,32-31-,42-33+
InChIKeyLFXXTFAUHWXDLC-GUZAPKTESA-N
XLogP14.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.99
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
CID 144660507
N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine
CID 142481355
5-N-[3-[2,3-bis(ethenyl)-1-benzothiophen-7-yl]phenyl]-9-N-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-N,9-N-bis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 123787474
2-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-1,3,5-triazine
CID 167197211
N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 155228112
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289
3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
CID 167295274
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604840
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-2-amine
CID 134487986
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525

Frequently Asked Questions

What is the IUPAC name of (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine?
The IUPAC name of (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine (CID 144660684) is (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine.
What is the SMILES notation for (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine?
The canonical SMILES for (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine is C=Cc1sc2c(-c3cccc(N(C4=C/CC(c5ccccc5)(c5ccccc5)c5ccccc5C(=C)/C=C\4)c4cccc(C)c4)c3)cccc2c1/C=C\C.
What is the InChIKey of (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine?
The InChIKey is LFXXTFAUHWXDLC-GUZAPKTESA-N. The full InChI is InChI=1S/C52H43NS/c1-5-18-47-48-29-17-28-46(51(48)54-50(47)6-2)39-20-16-26-44(36-39)53(43-25-15-19-37(3)35-43)42-32-31-38(4)45-27-13-14-30-49(45)52(34-33-42,40-21-9-7-10-22-40)41-23-11-8-12-24-41/h5-33,35-36H,2,4,34H2,1,3H3/b18-5-,32-31-,42-33+.
What are the key properties of (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine?
(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine has a molecular weight of 713.99 g/mol, XLogP of 14.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine is sourced from PubChem (CID 144660684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).