5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine

C55H43N5S — CID 154647106

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine
SMILESC=C/C=C(\C=C/C)c1cc(-c2ccccc2)cc(N2c3ccccc3Sc3cc4c(cc32)C(C)(C)c2ccccc2N4c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C55H43N5S/c1-5-20-37(21-6-2)41-32-42(38-22-10-7-11-23-38)34-43(33-41)59-47-30-18-19-31-50(47)61-51-36-48-45(35-49(51)59)55(3,4)44-28-16-17-29-46(44)60(48)54-57-52(39-24-12-8-13-25-39)56-53(58-54)40-26-14-9-15-27-40/h5-36H,1H2,2-4H3/b21-6-,37-20+
InChIKeyILUUAOCKHGZEJE-MMNKRVQHSA-N
MW806.05 g/mol
LogP15.06
Rot. Bonds8

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine (PubChem CID 154647106) has the molecular formula C55H43N5S and a molecular weight of 806.05 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine
PubChem CID154647106
Molecular FormulaC55H43N5S
Molecular Weight806.05 g/mol
Exact Mass805.32
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine
SMILESC=C/C=C(\C=C/C)c1cc(-c2ccccc2)cc(N2c3ccccc3Sc3cc4c(cc32)C(C)(C)c2ccccc2N4c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C55H43N5S/c1-5-20-37(21-6-2)41-32-42(38-22-10-7-11-23-38)34-43(33-41)59-47-30-18-19-31-50(47)61-51-36-48-45(35-49(51)59)55(3,4)44-28-16-17-29-46(44)60(48)54-57-52(39-24-12-8-13-25-39)56-53(58-54)40-26-14-9-15-27-40/h5-36H,1H2,2-4H3/b21-6-,37-20+
InChIKeyILUUAOCKHGZEJE-MMNKRVQHSA-N
XLogP15.06
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine (CID 154647106) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine is C=C/C=C(\C=C/C)c1cc(-c2ccccc2)cc(N2c3ccccc3Sc3cc4c(cc32)C(C)(C)c2ccccc2N4c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine?
The InChIKey is ILUUAOCKHGZEJE-MMNKRVQHSA-N. The full InChI is InChI=1S/C55H43N5S/c1-5-20-37(21-6-2)41-32-42(38-22-10-7-11-23-38)34-43(33-41)59-47-30-18-19-31-50(47)61-51-36-48-45(35-49(51)59)55(3,4)44-28-16-17-29-46(44)60(48)54-57-52(39-24-12-8-13-25-39)56-53(58-54)40-26-14-9-15-27-40/h5-36H,1H2,2-4H3/b21-6-,37-20+.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine has a molecular weight of 806.05 g/mol, XLogP of 15.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine is sourced from PubChem (CID 154647106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).