10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine

C64H41N5S — CID 135131126

IUPAC10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)c(N5c6ccccc6Sc6ccccc65)c(-n5c6ccccc6c6ccccc65)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H41N5S/c1-3-19-43(20-4-1)51-41-52(66-64(65-51)45-21-5-2-6-22-45)44-37-35-42(36-38-44)46-39-59(67-53-27-11-7-23-47(53)48-24-8-12-28-54(48)67)63(69-57-31-15-17-33-61(57)70-62-34-18-16-32-58(62)69)60(40-46)68-55-29-13-9-25-49(55)50-26-10-14-30-56(50)68/h1-41H
InChIKeySCWSGVQHKDRDIH-UHFFFAOYSA-N
MW912.13 g/mol
LogP17.27
Rot. Bonds7

About 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine

10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine (PubChem CID 135131126) has the molecular formula C64H41N5S and a molecular weight of 912.13 g/mol. Its IUPAC name is 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine
PubChem CID135131126
Molecular FormulaC64H41N5S
Molecular Weight912.13 g/mol
Exact Mass911.31
IUPAC Name10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)c(N5c6ccccc6Sc6ccccc65)c(-n5c6ccccc6c6ccccc65)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H41N5S/c1-3-19-43(20-4-1)51-41-52(66-64(65-51)45-21-5-2-6-22-45)44-37-35-42(36-38-44)46-39-59(67-53-27-11-7-23-47(53)48-24-8-12-28-54(48)67)63(69-57-31-15-17-33-61(57)70-62-34-18-16-32-58(62)69)60(40-46)68-55-29-13-9-25-49(55)50-26-10-14-30-56(50)68/h1-41H
InChIKeySCWSGVQHKDRDIH-UHFFFAOYSA-N
XLogP17.27
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.13
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
CID 129290643
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-[3-carbazol-9-yl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 165000137
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 71286955
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 171763921
9-[3-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbazole
CID 139419692
2-(3,5-diphenylphenyl)-9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 135144091
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine?
The IUPAC name of 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine (CID 135131126) is 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine is c1ccc(-c2cc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)c(N5c6ccccc6Sc6ccccc65)c(-n5c6ccccc6c6ccccc65)c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine?
The InChIKey is SCWSGVQHKDRDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N5S/c1-3-19-43(20-4-1)51-41-52(66-64(65-51)45-21-5-2-6-22-45)44-37-35-42(36-38-44)46-39-59(67-53-27-11-7-23-47(53)48-24-8-12-28-54(48)67)63(69-57-31-15-17-33-61(57)70-62-34-18-16-32-58(62)69)60(40-46)68-55-29-13-9-25-49(55)50-26-10-14-30-56(50)68/h1-41H.
What are the key properties of 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine?
10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine has a molecular weight of 912.13 g/mol, XLogP of 17.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine is sourced from PubChem (CID 135131126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).