N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine

C55H38N2S2 — CID 118486923

IUPACN-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
SMILESC=C1/C=C\C=C/CSc2c1cccc2-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c5sc6ccccc6c5ccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C55H38N2S2/c1-37-14-5-4-12-35-58-54-45(37)20-13-21-46(54)40-25-29-43(30-26-40)56(42-27-23-39(24-28-42)38-15-6-2-7-16-38)44-31-32-49-51(36-44)57(41-17-8-3-9-18-41)50-34-33-48-47-19-10-11-22-52(47)59-55(48)53(49)50/h2-34,36H,1,35H2/b12-4-,14-5-
InChIKeyYARRZYYMVCFMKI-MDPUKAGNSA-N
MW791.06 g/mol
LogP16.19
Rot. Bonds6

About N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine

N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine (PubChem CID 118486923) has the molecular formula C55H38N2S2 and a molecular weight of 791.06 g/mol. Its IUPAC name is N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine.

Molecular Properties

Compound NameN-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
PubChem CID118486923
Molecular FormulaC55H38N2S2
Molecular Weight791.06 g/mol
Exact Mass790.25
IUPAC NameN-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
SMILESC=C1/C=C\C=C/CSc2c1cccc2-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c5sc6ccccc6c5ccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C55H38N2S2/c1-37-14-5-4-12-35-58-54-45(37)20-13-21-46(54)40-25-29-43(30-26-40)56(42-27-23-39(24-28-42)38-15-6-2-7-16-38)44-31-32-49-51(36-44)57(41-17-8-3-9-18-41)50-34-33-48-47-19-10-11-22-52(47)59-55(48)53(49)50/h2-34,36H,1,35H2/b12-4-,14-5-
InChIKeyYARRZYYMVCFMKI-MDPUKAGNSA-N
XLogP16.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.06
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine with MolForge

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Related Compounds

N-phenyl-5-[3-(N-phenylanilino)phenyl]-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazol-2-amine;N,N,11-triphenyl-5-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 157380480
N-(4-dibenzofuran-4-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g]carbazol-3-amine;N-(4-dibenzofuran-4-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine;N-(4-dibenzothiophen-4-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g]carbazol-3-amine
CID 161478278
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 160850251
N-(4-dibenzothiophen-2-ylphenyl)-N,5,9-triphenylcarbazol-2-amine
CID 169009618
N-dibenzothiophen-2-yl-9-phenyl-5-(2-phenylphenyl)-N-(4-phenylphenyl)carbazol-2-amine
CID 169009594
N-[2-(4-bromophenyl)phenyl]-N-phenyl-5-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
CID 126702091
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)phenyl]fluoren-2-amine
CID 89448271
N-(4-dibenzothiophen-1-ylphenyl)-N,5,9-triphenylcarbazol-2-amine
CID 169009610
1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 89448343
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585174
N-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;5-([1]benzothiolo[3,2-c]carbazol-5-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;4-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline;N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 158348435
3-dibenzothiophen-4-yl-N,4-diphenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]aniline
CID 175298985

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
The IUPAC name of N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine (CID 118486923) is N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine.
What is the SMILES notation for N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
The canonical SMILES for N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine is C=C1/C=C\C=C/CSc2c1cccc2-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c5sc6ccccc6c5ccc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
The InChIKey is YARRZYYMVCFMKI-MDPUKAGNSA-N. The full InChI is InChI=1S/C55H38N2S2/c1-37-14-5-4-12-35-58-54-45(37)20-13-21-46(54)40-25-29-43(30-26-40)56(42-27-23-39(24-28-42)38-15-6-2-7-16-38)44-31-32-49-51(36-44)57(41-17-8-3-9-18-41)50-34-33-48-47-19-10-11-22-52(47)59-55(48)53(49)50/h2-34,36H,1,35H2/b12-4-,14-5-.
What are the key properties of N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine has a molecular weight of 791.06 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-11-yl]phenyl]-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine is sourced from PubChem (CID 118486923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).