N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline

C40H28N4S3 — CID 58224212

IUPACN-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline
SMILESCc1ccc(-c2ccc(-c3cc4/c(=N\Nc5ccccc5)c5cc6c(cc5c4s3)/c(=N/Nc3ccccc3)c3cc(C)sc36)s2)cc1
InChIInChI=1S/C40H28N4S3/c1-23-13-15-25(16-14-23)34-17-18-35(46-34)36-22-33-38(44-42-27-11-7-4-8-12-27)29-20-30-28(21-31(29)40(33)47-36)37(32-19-24(2)45-39(30)32)43-41-26-9-5-3-6-10-26/h3-22,41-42H,1-2H3/b43-37-,44-38-
InChIKeyDDWICDOTQBZENW-XGAUYOCXSA-N
MW660.89 g/mol
LogP11.17
Rot. Bonds6

About N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline

N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline (PubChem CID 58224212) has the molecular formula C40H28N4S3 and a molecular weight of 660.89 g/mol. Its IUPAC name is N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline
PubChem CID58224212
Molecular FormulaC40H28N4S3
Molecular Weight660.89 g/mol
Exact Mass660.15
IUPAC NameN-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline
SMILESCc1ccc(-c2ccc(-c3cc4/c(=N\Nc5ccccc5)c5cc6c(cc5c4s3)/c(=N/Nc3ccccc3)c3cc(C)sc36)s2)cc1
InChIInChI=1S/C40H28N4S3/c1-23-13-15-25(16-14-23)34-17-18-35(46-34)36-22-33-38(44-42-27-11-7-4-8-12-27)29-20-30-28(21-31(29)40(33)47-36)37(32-19-24(2)45-39(30)32)43-41-26-9-5-3-6-10-26/h3-22,41-42H,1-2H3/b43-37-,44-38-
InChIKeyDDWICDOTQBZENW-XGAUYOCXSA-N
XLogP11.17
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?
The IUPAC name of N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline (CID 58224212) is N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline.
What is the SMILES notation for N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?
The canonical SMILES for N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline is Cc1ccc(-c2ccc(-c3cc4/c(=N\Nc5ccccc5)c5cc6c(cc5c4s3)/c(=N/Nc3ccccc3)c3cc(C)sc36)s2)cc1.
What is the InChIKey of N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?
The InChIKey is DDWICDOTQBZENW-XGAUYOCXSA-N. The full InChI is InChI=1S/C40H28N4S3/c1-23-13-15-25(16-14-23)34-17-18-35(46-34)36-22-33-38(44-42-27-11-7-4-8-12-27)29-20-30-28(21-31(29)40(33)47-36)37(32-19-24(2)45-39(30)32)43-41-26-9-5-3-6-10-26/h3-22,41-42H,1-2H3/b43-37-,44-38-.
What are the key properties of N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?
N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline has a molecular weight of 660.89 g/mol, XLogP of 11.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(18Z)-6-methyl-15-[5-(4-methylphenyl)thiophen-2-yl]-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline is sourced from PubChem (CID 58224212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).