10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine

C62H42N4S — CID 134431245

IUPAC10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine
SMILESC1=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)CC(n2c3cc(-c4ccc5c(c4)Sc4ccccc4N5c4ccccc4)ccc3c3c4ccccc4ccc32)=C1
InChIInChI=1S/C62H42N4S/c1-4-15-41(16-5-1)42-27-29-44(30-28-42)53-40-54(64-62(63-53)45-18-6-2-7-19-45)48-20-14-23-50(37-48)66-57-36-32-43-17-10-11-24-51(43)61(57)52-34-31-46(38-58(52)66)47-33-35-56-60(39-47)67-59-26-13-12-25-55(59)65(56)49-21-8-3-9-22-49/h1-36,38-40,48H,37H2
InChIKeySJDNQVNJYUJZAU-UHFFFAOYSA-N
MW875.11 g/mol
LogP16.92
Rot. Bonds7

About 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine

10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine (PubChem CID 134431245) has the molecular formula C62H42N4S and a molecular weight of 875.11 g/mol. Its IUPAC name is 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine.

Molecular Properties

Compound Name10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine
PubChem CID134431245
Molecular FormulaC62H42N4S
Molecular Weight875.11 g/mol
Exact Mass874.31
IUPAC Name10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine
SMILESC1=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)CC(n2c3cc(-c4ccc5c(c4)Sc4ccccc4N5c4ccccc4)ccc3c3c4ccccc4ccc32)=C1
InChIInChI=1S/C62H42N4S/c1-4-15-41(16-5-1)42-27-29-44(30-28-42)53-40-54(64-62(63-53)45-18-6-2-7-19-45)48-20-14-23-50(37-48)66-57-36-32-43-17-10-11-24-51(43)61(57)52-34-31-46(38-58(52)66)47-33-35-56-60(39-47)67-59-26-13-12-25-55(59)65(56)49-21-8-3-9-22-49/h1-36,38-40,48H,37H2
InChIKeySJDNQVNJYUJZAU-UHFFFAOYSA-N
XLogP16.92
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-phenyl-3-[7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazol-10-yl]phenothiazine
CID 134431820
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-9-yl]phenothiazine
CID 134431717
10-phenyl-3-[7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431562
9-(9,9-dimethyl-10-phenylacridin-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 134431940
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-8-yl]phenothiazine
CID 134432136
10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[g]carbazol-8-yl]phenyl]phenothiazine
CID 134432147
10-phenyl-3-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[g]carbazol-8-yl]phenothiazine
CID 134432144
10-phenyl-3-[7-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431487
10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine
CID 134431523
10-phenyl-2-[4-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]phenyl]phenothiazine
CID 142324169
10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-11-yl]phenyl]phenothiazine
CID 134431497
7-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]-9-phenylbenzo[c]carbazole
CID 90269684

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine?
The IUPAC name of 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine (CID 134431245) is 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine.
What is the SMILES notation for 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine?
The canonical SMILES for 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine is C1=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)CC(n2c3cc(-c4ccc5c(c4)Sc4ccccc4N5c4ccccc4)ccc3c3c4ccccc4ccc32)=C1.
What is the InChIKey of 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine?
The InChIKey is SJDNQVNJYUJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4S/c1-4-15-41(16-5-1)42-27-29-44(30-28-42)53-40-54(64-62(63-53)45-18-6-2-7-19-45)48-20-14-23-50(37-48)66-57-36-32-43-17-10-11-24-51(43)61(57)52-34-31-46(38-58(52)66)47-33-35-56-60(39-47)67-59-26-13-12-25-55(59)65(56)49-21-8-3-9-22-49/h1-36,38-40,48H,37H2.
What are the key properties of 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine?
10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine has a molecular weight of 875.11 g/mol, XLogP of 16.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-[7-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]benzo[g]carbazol-9-yl]phenothiazine is sourced from PubChem (CID 134431245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).