benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine

C47H34N2S — CID 142293873

IUPACbenzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine
SMILES[H]/N=C(/C=C(\N)c1cccc(-c2cccc(-c3cccc4c3sc3c5ccccc5c5ccccc5c43)c2)c1)c1ccccc1.c1ccccc1
InChIInChI=1S/C41H28N2S.C6H6/c42-37(26-11-2-1-3-12-26)25-38(43)30-16-9-14-28(24-30)27-13-8-15-29(23-27)31-21-10-22-36-39-34-19-6-4-17-32(34)33-18-5-7-20-35(33)41(39)44-40(31)36;1-2-4-6-5-3-1/h1-25,42H,43H2;1-6H/b38-25-,42-37-;
InChIKeyXKSPLTDIPWSHIV-YMZKQVHOSA-N
MW658.87 g/mol
LogP12.75
Rot. Bonds5

About benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine

benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine (PubChem CID 142293873) has the molecular formula C47H34N2S and a molecular weight of 658.87 g/mol. Its IUPAC name is benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Namebenzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine
PubChem CID142293873
Molecular FormulaC47H34N2S
Molecular Weight658.87 g/mol
Exact Mass658.24
IUPAC Namebenzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine
SMILES[H]/N=C(/C=C(\N)c1cccc(-c2cccc(-c3cccc4c3sc3c5ccccc5c5ccccc5c43)c2)c1)c1ccccc1.c1ccccc1
InChIInChI=1S/C41H28N2S.C6H6/c42-37(26-11-2-1-3-12-26)25-38(43)30-16-9-14-28(24-30)27-13-8-15-29(23-27)31-21-10-22-36-39-34-19-6-4-17-32(34)33-18-5-7-20-35(33)41(39)44-40(31)36;1-2-4-6-5-3-1/h1-25,42H,43H2;1-6H/b38-25-,42-37-;
InChIKeyXKSPLTDIPWSHIV-YMZKQVHOSA-N
XLogP12.75
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine with MolForge

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Related Compounds

(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine;toluene
CID 145412712
(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine
CID 145412713
3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
CID 142356882
(3-dibenzothiophen-1-ylphenyl)-(3-phenylphenyl)methanimine
CID 142319431
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 139312538
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
(Z)-3-imino-1,3-diphenylprop-1-en-1-amine;25-methyl-6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaene
CID 142289991
(Z)-3-imino-1-phenyl-3-[8-[2-phenyl-4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]prop-1-en-1-amine
CID 145447951
ethane;(Z)-3-[3-[3-(10-methyltriphenylen-2-yl)-5-phenylphenyl]phenyl]-1,3-diphenylprop-2-en-1-imine
CID 144803315
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763

Frequently Asked Questions

What is the IUPAC name of benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine?
The IUPAC name of benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine (CID 142293873) is benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine.
What is the SMILES notation for benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine?
The canonical SMILES for benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine is [H]/N=C(/C=C(\N)c1cccc(-c2cccc(-c3cccc4c3sc3c5ccccc5c5ccccc5c43)c2)c1)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine?
The InChIKey is XKSPLTDIPWSHIV-YMZKQVHOSA-N. The full InChI is InChI=1S/C41H28N2S.C6H6/c42-37(26-11-2-1-3-12-26)25-38(43)30-16-9-14-28(24-30)27-13-8-15-29(23-27)31-21-10-22-36-39-34-19-6-4-17-32(34)33-18-5-7-20-35(33)41(39)44-40(31)36;1-2-4-6-5-3-1/h1-25,42H,43H2;1-6H/b38-25-,42-37-;.
What are the key properties of benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine?
benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine has a molecular weight of 658.87 g/mol, XLogP of 12.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 142293873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).