zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate

C62H59N7O2S3Zn — CID 140625940

IUPACzinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate
SMILESCCCCC(CC)C[S-].Cc1ccc(C2=C(c3nc4ccccc4s3)C(NC(=O)c3ccccc3C)=N/C2=N\c2[n-]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)c(C)c1.[Zn+2]
InChIInChI=1S/C54H43N7O2S2.C8H18S.Zn/c1-29-23-25-35(33(5)27-29)43-45(53-55-39-19-11-13-21-41(39)64-53)49(60-51(62)37-17-9-7-15-31(37)3)58-47(43)57-48-44(36-26-24-30(2)28-34(36)6)46(54-56-40-20-12-14-22-42(40)65-54)50(59-48)61-52(63)38-18-10-8-16-32(38)4;1-3-5-6-8(4-2)7-9;/h7-28H,1-6H3,(H3,55,56,57,58,59,60,61,62,63);8-9H,3-7H2,1-2H3;/q;;+2/p-2
InChIKeyNMQPNEGUHIVRIG-UHFFFAOYSA-L
MW1095.79 g/mol
LogP15.53
Rot. Bonds13

About zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate

zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate (PubChem CID 140625940) has the molecular formula C62H59N7O2S3Zn and a molecular weight of 1095.79 g/mol. Its IUPAC name is zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate.

Molecular Properties

Compound Namezinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate
PubChem CID140625940
Molecular FormulaC62H59N7O2S3Zn
Molecular Weight1095.79 g/mol
Exact Mass1093.32
IUPAC Namezinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate
SMILESCCCCC(CC)C[S-].Cc1ccc(C2=C(c3nc4ccccc4s3)C(NC(=O)c3ccccc3C)=N/C2=N\c2[n-]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)c(C)c1.[Zn+2]
InChIInChI=1S/C54H43N7O2S2.C8H18S.Zn/c1-29-23-25-35(33(5)27-29)43-45(53-55-39-19-11-13-21-41(39)64-53)49(60-51(62)37-17-9-7-15-31(37)3)58-47(43)57-48-44(36-26-24-30(2)28-34(36)6)46(54-56-40-20-12-14-22-42(40)65-54)50(59-48)61-52(63)38-18-10-8-16-32(38)4;1-3-5-6-8(4-2)7-9;/h7-28H,1-6H3,(H3,55,56,57,58,59,60,61,62,63);8-9H,3-7H2,1-2H3;/q;;+2/p-2
InChIKeyNMQPNEGUHIVRIG-UHFFFAOYSA-L
XLogP15.53
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.79
LogP ≤ 515.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate?
The IUPAC name of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate (CID 140625940) is zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate.
What is the SMILES notation for zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate?
The canonical SMILES for zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate is CCCCC(CC)C[S-].Cc1ccc(C2=C(c3nc4ccccc4s3)C(NC(=O)c3ccccc3C)=N/C2=N\c2[n-]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)c(C)c1.[Zn+2].
What is the InChIKey of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate?
The InChIKey is NMQPNEGUHIVRIG-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H43N7O2S2.C8H18S.Zn/c1-29-23-25-35(33(5)27-29)43-45(53-55-39-19-11-13-21-41(39)64-53)49(60-51(62)37-17-9-7-15-31(37)3)58-47(43)57-48-44(36-26-24-30(2)28-34(36)6)46(54-56-40-20-12-14-22-42(40)65-54)50(59-48)61-52(63)38-18-10-8-16-32(38)4;1-3-5-6-8(4-2)7-9;/h7-28H,1-6H3,(H3,55,56,57,58,59,60,61,62,63);8-9H,3-7H2,1-2H3;/q;;+2/p-2.
What are the key properties of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate?
zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate has a molecular weight of 1095.79 g/mol, XLogP of 15.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)pyrrol-1-id-2-yl]-2-methylbenzamide;2-ethylhexane-1-thiolate is sourced from PubChem (CID 140625940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).