10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine

C56H38N4S — CID 134431523

IUPAC10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine
SMILESC1=CC2=c3c(n(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4c(-c5ccc6c(c5)Sc5ccccc5N6c5ccccc5)cccc34)=CCC2C=C1
InChIInChI=1S/C56H38N4S/c1-4-15-37(16-5-1)38-27-29-40(30-28-38)47-36-53(58-56(57-47)41-18-6-2-7-19-41)60-50-34-31-39-17-10-11-22-44(39)54(50)46-24-14-23-45(55(46)60)42-32-33-49-52(35-42)61-51-26-13-12-25-48(51)59(49)43-20-8-3-9-21-43/h1-30,32-36,39H,31H2
InChIKeyJGXMMRBRMBBVGS-UHFFFAOYSA-N
MW799.02 g/mol
LogP13.10
Rot. Bonds6

About 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine

10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine (PubChem CID 134431523) has the molecular formula C56H38N4S and a molecular weight of 799.02 g/mol. Its IUPAC name is 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine.

Molecular Properties

Compound Name10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine
PubChem CID134431523
Molecular FormulaC56H38N4S
Molecular Weight799.02 g/mol
Exact Mass798.28
IUPAC Name10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine
SMILESC1=CC2=c3c(n(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4c(-c5ccc6c(c5)Sc5ccccc5N6c5ccccc5)cccc34)=CCC2C=C1
InChIInChI=1S/C56H38N4S/c1-4-15-37(16-5-1)38-27-29-40(30-28-38)47-36-53(58-56(57-47)41-18-6-2-7-19-41)60-50-34-31-39-17-10-11-22-44(39)54(50)46-24-14-23-45(55(46)60)42-32-33-49-52(35-42)61-51-26-13-12-25-48(51)59(49)43-20-8-3-9-21-43/h1-30,32-36,39H,31H2
InChIKeyJGXMMRBRMBBVGS-UHFFFAOYSA-N
XLogP13.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-(4,6-diphenylpyrimidin-2-yl)-4a,5-dihydrobenzo[g]carbazol-8-yl]-10-phenylphenoxazine
CID 142324396
10-phenyl-3-[7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431562
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
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-8-yl]phenothiazine
CID 134432136
10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]benzo[c]carbazol-11-yl]phenoxazine
CID 134431759
10-[4-[4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-phenyl-6-(6-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 158949538
10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
CID 129302267
1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole
CID 156634449
10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[g]carbazol-8-yl]phenyl]phenothiazine
CID 134432147
10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
CID 129290643
10-phenyl-3-[7-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431487

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine?
The IUPAC name of 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine (CID 134431523) is 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine.
What is the SMILES notation for 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine?
The canonical SMILES for 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine is C1=CC2=c3c(n(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4c(-c5ccc6c(c5)Sc5ccccc5N6c5ccccc5)cccc34)=CCC2C=C1.
What is the InChIKey of 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine?
The InChIKey is JGXMMRBRMBBVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4S/c1-4-15-37(16-5-1)38-27-29-40(30-28-38)47-36-53(58-56(57-47)41-18-6-2-7-19-41)60-50-34-31-39-17-10-11-22-44(39)54(50)46-24-14-23-45(55(46)60)42-32-33-49-52(35-42)61-51-26-13-12-25-48(51)59(49)43-20-8-3-9-21-43/h1-30,32-36,39H,31H2.
What are the key properties of 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine?
10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine has a molecular weight of 799.02 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4a,5-dihydrobenzo[g]carbazol-8-yl]phenothiazine is sourced from PubChem (CID 134431523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).