10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine

C39H35IN2S — CID 176669066

IUPAC10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine
SMILESCc1ccc(N2c3ccccc3Sc3ccccc32)c2nc(C3=CC=C(I)CC3C)cc(-c3ccc(C(C)(C)C)cc3)c12
InChIInChI=1S/C39H35IN2S/c1-24-14-21-34(42-32-10-6-8-12-35(32)43-36-13-9-7-11-33(36)42)38-37(24)30(26-15-17-27(18-16-26)39(3,4)5)23-31(41-38)29-20-19-28(40)22-25(29)2/h6-21,23,25H,22H2,1-5H3
InChIKeyQBHXMVNBPYVCLR-UHFFFAOYSA-N
MW690.69 g/mol
LogP12.18
Rot. Bonds3

About 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine

10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine (PubChem CID 176669066) has the molecular formula C39H35IN2S and a molecular weight of 690.69 g/mol. Its IUPAC name is 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine.

Molecular Properties

Compound Name10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine
PubChem CID176669066
Molecular FormulaC39H35IN2S
Molecular Weight690.69 g/mol
Exact Mass690.16
IUPAC Name10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine
SMILESCc1ccc(N2c3ccccc3Sc3ccccc32)c2nc(C3=CC=C(I)CC3C)cc(-c3ccc(C(C)(C)C)cc3)c12
InChIInChI=1S/C39H35IN2S/c1-24-14-21-34(42-32-10-6-8-12-35(32)43-36-13-9-7-11-33(36)42)38-37(24)30(26-15-17-27(18-16-26)39(3,4)5)23-31(41-38)29-20-19-28(40)22-25(29)2/h6-21,23,25H,22H2,1-5H3
InChIKeyQBHXMVNBPYVCLR-UHFFFAOYSA-N
XLogP12.18
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[5-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
CID 176668748
10-[2-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-methylquinolin-8-yl]phenothiazine
CID 176668897
methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate
CID 176668849
10-[4-(2,5-dimethyl-4-phenothiazin-10-ylphenyl)-2,5-dimethylphenyl]phenothiazine
CID 102590349
10-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-methylquinolin-8-yl]phenoselenazine
CID 176668973
5-[4-(4-tert-butylphenyl)-2-(4-methylphenyl)quinolin-8-yl]-10-phenylphenazine
CID 176668842
10-[2-(4-fluorophenyl)-4-phenylquinolin-8-yl]phenothiazine
CID 176669074
3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine
CID 166689734
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670
3-tert-butyl-10-phenylphenothiazine
CID 134252291
2-(4-methylphenyl)-4,6-diphenyl-1,3,5-triazine;10-(2-methylphenyl)phenothiazine
CID 144918505
10-[2-(4-chlorophenyl)-5-methyl-4-naphthalen-1-ylquinolin-8-yl]phenoxazine
CID 176668733

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine?
The IUPAC name of 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine (CID 176669066) is 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine.
What is the SMILES notation for 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine?
The canonical SMILES for 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine is Cc1ccc(N2c3ccccc3Sc3ccccc32)c2nc(C3=CC=C(I)CC3C)cc(-c3ccc(C(C)(C)C)cc3)c12.
What is the InChIKey of 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine?
The InChIKey is QBHXMVNBPYVCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35IN2S/c1-24-14-21-34(42-32-10-6-8-12-35(32)43-36-13-9-7-11-33(36)42)38-37(24)30(26-15-17-27(18-16-26)39(3,4)5)23-31(41-38)29-20-19-28(40)22-25(29)2/h6-21,23,25H,22H2,1-5H3.
What are the key properties of 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine?
10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine has a molecular weight of 690.69 g/mol, XLogP of 12.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-tert-butylphenyl)-2-(4-iodo-6-methylcyclohexa-1,3-dien-1-yl)-5-methylquinolin-8-yl]phenothiazine is sourced from PubChem (CID 176669066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).