(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene

C42H34IN3S — CID 101420093

IUPAC(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(I)cc3)c3ccc([nH]3)C(C)(C)c3ccc2s3)cc1
InChIInChI=1S/C42H34IN3S/c1-25-5-9-27(10-6-25)39-31-17-18-33(44-31)40(28-13-15-30(43)16-14-28)34-21-23-37(46-34)42(3,4)38-24-22-36(47-38)41(35-20-19-32(39)45-35)29-11-7-26(2)8-12-29/h5-24,44,46H,1-4H3/b39-31-,40-33-,41-35-
InChIKeyAGHKKGBYDSFIKN-MCKXPFHGSA-N
MW739.73 g/mol
LogP9.18
Rot. Bonds3

About (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene

(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene (PubChem CID 101420093) has the molecular formula C42H34IN3S and a molecular weight of 739.73 g/mol. Its IUPAC name is (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene.

Molecular Properties

Compound Name(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene
PubChem CID101420093
Molecular FormulaC42H34IN3S
Molecular Weight739.73 g/mol
Exact Mass739.15
IUPAC Name(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(I)cc3)c3ccc([nH]3)C(C)(C)c3ccc2s3)cc1
InChIInChI=1S/C42H34IN3S/c1-25-5-9-27(10-6-25)39-31-17-18-33(44-31)40(28-13-15-30(43)16-14-28)34-21-23-37(46-34)42(3,4)38-24-22-36(47-38)41(35-20-19-32(39)45-35)29-11-7-26(2)8-12-29/h5-24,44,46H,1-4H3/b39-31-,40-33-,41-35-
InChIKeyAGHKKGBYDSFIKN-MCKXPFHGSA-N
XLogP9.18
TPSA43.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.73
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene with MolForge

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Related Compounds

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CID 177441942
(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
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2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
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4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one
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CID 70297532

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene?
The IUPAC name of (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene (CID 101420093) is (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene.
What is the SMILES notation for (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene?
The canonical SMILES for (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(I)cc3)c3ccc([nH]3)C(C)(C)c3ccc2s3)cc1.
What is the InChIKey of (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene?
The InChIKey is AGHKKGBYDSFIKN-MCKXPFHGSA-N. The full InChI is InChI=1S/C42H34IN3S/c1-25-5-9-27(10-6-25)39-31-17-18-33(44-31)40(28-13-15-30(43)16-14-28)34-21-23-37(46-34)42(3,4)38-24-22-36(47-38)41(35-20-19-32(39)45-35)29-11-7-26(2)8-12-29/h5-24,44,46H,1-4H3/b39-31-,40-33-,41-35-.
What are the key properties of (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene?
(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene has a molecular weight of 739.73 g/mol, XLogP of 9.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene is sourced from PubChem (CID 101420093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).