N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline

C53H39N3S — CID 134476038

IUPACN-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline
SMILESCC1C=CC=C(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)Sc5ccccc5N6c5ccc6ccccc6c5)ccc43)cc2)C1
InChIInChI=1S/C53H39N3S/c1-36-12-11-17-44(32-36)54(41-15-3-2-4-16-41)42-26-28-43(29-27-42)55-48-19-8-7-18-46(48)47-34-39(23-30-49(47)55)40-24-31-51-53(35-40)57-52-21-10-9-20-50(52)56(51)45-25-22-37-13-5-6-14-38(37)33-45/h2-31,33-36H,32H2,1H3
InChIKeyZPDAOBNWWNHILF-UHFFFAOYSA-N
MW749.98 g/mol
LogP15.16
Rot. Bonds6

About N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline

N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline (PubChem CID 134476038) has the molecular formula C53H39N3S and a molecular weight of 749.98 g/mol. Its IUPAC name is N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline
PubChem CID134476038
Molecular FormulaC53H39N3S
Molecular Weight749.98 g/mol
Exact Mass749.29
IUPAC NameN-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline
SMILESCC1C=CC=C(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)Sc5ccccc5N6c5ccc6ccccc6c5)ccc43)cc2)C1
InChIInChI=1S/C53H39N3S/c1-36-12-11-17-44(32-36)54(41-15-3-2-4-16-41)42-26-28-43(29-27-42)55-48-19-8-7-18-46(48)47-34-39(23-30-49(47)55)40-24-31-51-53(35-40)57-52-21-10-9-20-50(52)56(51)45-25-22-37-13-5-6-14-38(37)33-45/h2-31,33-36H,32H2,1H3
InChIKeyZPDAOBNWWNHILF-UHFFFAOYSA-N
XLogP15.16
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-naphthalen-2-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)phenothiazine
CID 134476041
3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)carbazol-3-yl]-10-naphthalen-2-ylphenothiazine
CID 134476040
10-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]phenothiazine
CID 134476408
3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]-9-naphthalen-2-ylcarbazole;N,N-diphenyl-4-[4-[6-[4-[4-(N-phenylanilino)phenyl]phenyl]-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 159344155
N-(4-carbazol-9-ylphenyl)-4-[6-(4-naphthalen-2-ylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 59501688
4-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)phenothiazin-10-yl]-N,N-diphenylaniline
CID 134476211
3-carbazol-9-yl-10-methyl-7-phenothiazin-10-ylphenothiazine;9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole;10-methyl-3,7-di(phenothiazin-10-yl)phenothiazine;3-(10-methylphenothiazin-3-yl)-10-phenylphenothiazine
CID 161232958
10-phenyl-3-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenothiazine
CID 134476436
3,6-bis(4-carbazol-9-ylphenyl)-9-methylcarbazole;3-(4-carbazol-9-ylphenyl)-9-methylcarbazole;10-methyl-3,7-bis(9-phenylcarbazol-3-yl)phenothiazine;10-methyl-3,7-bis(10-phenylphenothiazin-3-yl)phenothiazine;3-[9-methyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-10-phenylphenothiazine;10-methyl-3-(9-phenylcarbazol-3-yl)-7-(10-phenylphenothiazin-3-yl)phenothiazine
CID 159664393
3,7-bis(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methyl-7-(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3,7-bis(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3-(4-phenothiazin-10-ylphenyl)phenothiazine
CID 159482320
10-(6-carbazol-9-yl-9-methylcarbazol-3-yl)phenothiazine;3-carbazol-9-yl-10-methylphenothiazine;3-carbazol-9-yl-10-methyl-7-phenothiazin-10-ylphenothiazine;3,7-di(carbazol-9-yl)-10-methylphenothiazine;9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;10-(9-methylcarbazol-3-yl)phenothiazine;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole;10-methyl-3,7-di(phenothiazin-10-yl)phenothiazine;10-(9-methyl-6-phenothiazin-10-ylcarbazol-3-yl)phenothiazine;3-(10-methylphenothiazin-3-yl)-10-phenylphenothiazine
CID 159798260
bis(1-N,3-N-dinaphthalen-2-yl-1-N,3-N-bis(4-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine);1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenyl-5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-diamine
CID 159121295

Frequently Asked Questions

What is the IUPAC name of N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline?
The IUPAC name of N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline (CID 134476038) is N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline.
What is the SMILES notation for N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline?
The canonical SMILES for N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline is CC1C=CC=C(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)Sc5ccccc5N6c5ccc6ccccc6c5)ccc43)cc2)C1.
What is the InChIKey of N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline?
The InChIKey is ZPDAOBNWWNHILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3S/c1-36-12-11-17-44(32-36)54(41-15-3-2-4-16-41)42-26-28-43(29-27-42)55-48-19-8-7-18-46(48)47-34-39(23-30-49(47)55)40-24-31-51-53(35-40)57-52-21-10-9-20-50(52)56(51)45-25-22-37-13-5-6-14-38(37)33-45/h2-31,33-36H,32H2,1H3.
What are the key properties of N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline?
N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline has a molecular weight of 749.98 g/mol, XLogP of 15.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylcyclohexa-1,3-dien-1-yl)-4-[3-(10-naphthalen-2-ylphenothiazin-3-yl)carbazol-9-yl]-N-phenylaniline is sourced from PubChem (CID 134476038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).