10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol

C42H41IN4O — CID 135403240

IUPAC10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol
SMILESCC1(C)C(O)=C2/C=C3/C=CC(=N3)/C(c3ccc(I)cc3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C=C/1N2
InChIInChI=1S/C42H41IN4O/c1-40(2,3)26-19-25(20-27(21-26)41(4,5)6)38-32-16-14-30(45-32)23-36-42(7,8)39(48)35(47-36)22-29-13-15-31(44-29)37(33-17-18-34(38)46-33)24-9-11-28(43)12-10-24/h9-23,47-48H,1-8H3/b29-22-,36-23-,37-33-,38-32-
InChIKeyTZANGPFNMJVZED-SLFPAONASA-N
MW744.72 g/mol
LogP10.22
Rot. Bonds2

About 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol

10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol (PubChem CID 135403240) has the molecular formula C42H41IN4O and a molecular weight of 744.72 g/mol. Its IUPAC name is 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol.

Molecular Properties

Compound Name10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol
PubChem CID135403240
Molecular FormulaC42H41IN4O
Molecular Weight744.72 g/mol
Exact Mass744.23
IUPAC Name10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol
SMILESCC1(C)C(O)=C2/C=C3/C=CC(=N3)/C(c3ccc(I)cc3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C=C/1N2
InChIInChI=1S/C42H41IN4O/c1-40(2,3)26-19-25(20-27(21-26)41(4,5)6)38-32-16-14-30(45-32)23-36-42(7,8)39(48)35(47-36)22-29-13-15-31(44-29)37(33-17-18-34(38)46-33)24-9-11-28(43)12-10-24/h9-23,47-48H,1-8H3/b29-22-,36-23-,37-33-,38-32-
InChIKeyTZANGPFNMJVZED-SLFPAONASA-N
XLogP10.22
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.72
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol?
The IUPAC name of 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol (CID 135403240) is 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol.
What is the SMILES notation for 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol?
The canonical SMILES for 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol is CC1(C)C(O)=C2/C=C3/C=CC(=N3)/C(c3ccc(I)cc3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C=C/1N2.
What is the InChIKey of 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol?
The InChIKey is TZANGPFNMJVZED-SLFPAONASA-N. The full InChI is InChI=1S/C42H41IN4O/c1-40(2,3)26-19-25(20-27(21-26)41(4,5)6)38-32-16-14-30(45-32)23-36-42(7,8)39(48)35(47-36)22-29-13-15-31(44-29)37(33-17-18-34(38)46-33)24-9-11-28(43)12-10-24/h9-23,47-48H,1-8H3/b29-22-,36-23-,37-33-,38-32-.
What are the key properties of 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol?
10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol has a molecular weight of 744.72 g/mol, XLogP of 10.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol is sourced from PubChem (CID 135403240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).