5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine

C54H42N2S — CID 155121321

IUPAC5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine
SMILESCS1(Nc2ccc(-c3ccccc3)cc2)c2c(cccc2C2C=CC(c3ccccc3)=C2)-c2cc(-c3ccccc3)ccc2N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H42N2S/c1-57(55-48-32-27-43(28-33-48)39-15-6-2-7-16-39)54-50(47-26-25-45(37-47)41-19-10-4-11-20-41)23-14-24-51(54)52-38-46(42-21-12-5-13-22-42)31-36-53(52)56(57)49-34-29-44(30-35-49)40-17-8-3-9-18-40/h2-38,47,55H,1H3
InChIKeyCESQHYILQDCKSV-UHFFFAOYSA-N
MW751.01 g/mol
LogP14.98
Rot. Bonds8

About 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine

5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine (PubChem CID 155121321) has the molecular formula C54H42N2S and a molecular weight of 751.01 g/mol. Its IUPAC name is 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine.

Molecular Properties

Compound Name5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine
PubChem CID155121321
Molecular FormulaC54H42N2S
Molecular Weight751.01 g/mol
Exact Mass750.31
IUPAC Name5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine
SMILESCS1(Nc2ccc(-c3ccccc3)cc2)c2c(cccc2C2C=CC(c3ccccc3)=C2)-c2cc(-c3ccccc3)ccc2N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H42N2S/c1-57(55-48-32-27-43(28-33-48)39-15-6-2-7-16-39)54-50(47-26-25-45(37-47)41-19-10-4-11-20-41)23-14-24-51(54)52-38-46(42-21-12-5-13-22-42)31-36-53(52)56(57)49-34-29-44(30-35-49)40-17-8-3-9-18-40/h2-38,47,55H,1H3
InChIKeyCESQHYILQDCKSV-UHFFFAOYSA-N
XLogP14.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 514.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile
CID 174014135
(3-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 15799127
6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)-4a,9a-dihydrocarbazol-2-yl]carbazole
CID 168748236
2-[2-[3-(9,9-dimethyl-2,7-diphenyl-4a,9a-dihydroacridin-10-yl)phenyl]-5-methyl-6-methylidenephenanthridin-4-yl]benzaldehyde
CID 144602948
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole
CID 138666201
6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 144560235
N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-naphthalen-1-ylaniline
CID 129301196
2-[4-[8-(4-methylphenyl)dibenzofuran-4-yl]phenyl]-9-phenyl-4a,9a-dihydrocarbazole
CID 145318401
N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline
CID 170140940
N,N,9-triphenyl-6-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-2-amine
CID 170278089
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041

Frequently Asked Questions

What is the IUPAC name of 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine?
The IUPAC name of 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine (CID 155121321) is 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine.
What is the SMILES notation for 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine?
The canonical SMILES for 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine is CS1(Nc2ccc(-c3ccccc3)cc2)c2c(cccc2C2C=CC(c3ccccc3)=C2)-c2cc(-c3ccccc3)ccc2N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine?
The InChIKey is CESQHYILQDCKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2S/c1-57(55-48-32-27-43(28-33-48)39-15-6-2-7-16-39)54-50(47-26-25-45(37-47)41-19-10-4-11-20-41)23-14-24-51(54)52-38-46(42-21-12-5-13-22-42)31-36-53(52)56(57)49-34-29-44(30-35-49)40-17-8-3-9-18-40/h2-38,47,55H,1H3.
What are the key properties of 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine?
5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine has a molecular weight of 751.01 g/mol, XLogP of 14.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-N,6-bis(4-phenylphenyl)benzo[c][2,1]benzothiazin-5-amine is sourced from PubChem (CID 155121321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).