N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline

C58H38N2S — CID 150047610

IUPACN-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)cc2)cc1
InChIInChI=1S/C58H38N2S/c1-3-12-39(13-4-1)40-22-30-46(31-23-40)59(48-34-26-43(27-35-48)50-19-11-20-52-53-36-28-42-14-7-8-17-49(42)58(53)61-57(50)52)47-32-24-41(25-33-47)44-29-37-56-54(38-44)51-18-9-10-21-55(51)60(56)45-15-5-2-6-16-45/h1-38H
InChIKeyDKPOIVQNTWCGIN-UHFFFAOYSA-N
MW795.02 g/mol
LogP16.78
Rot. Bonds7

About N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline

N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline (PubChem CID 150047610) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
PubChem CID150047610
Molecular FormulaC58H38N2S
Molecular Weight795.02 g/mol
Exact Mass794.28
IUPAC NameN-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)cc2)cc1
InChIInChI=1S/C58H38N2S/c1-3-12-39(13-4-1)40-22-30-46(31-23-40)59(48-34-26-43(27-35-48)50-19-11-20-52-53-36-28-42-14-7-8-17-49(42)58(53)61-57(50)52)47-32-24-41(25-33-47)44-29-37-56-54(38-44)51-18-9-10-21-55(51)60(56)45-15-5-2-6-16-45/h1-38H
InChIKeyDKPOIVQNTWCGIN-UHFFFAOYSA-N
XLogP16.78
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167277542
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9-phenylcarbazol-2-amine
CID 177122369
4-phenyl-N-[4-[7-[8-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]dibenzothiophen-4-yl]phenanthren-3-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 139571835
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167277297
4-(4-naphthalen-1-ylphenyl)-N-[4-(10-phenylanthracen-9-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 59282036
(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 145021121
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylnaphthalen-2-yl)phenyl]phenanthren-3-amine
CID 168810012
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170666353
N,N-bis(4-naphthalen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline;N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N,4-diphenylaniline;6-(9-phenylcarbazol-3-yl)-N,N-bis(4-phenylphenyl)naphthalen-2-amine;4-phenyl-N-[4-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 165092408
N,4-diphenyl-N-[4-[8-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]aniline
CID 169016056
3,6-bis(9-phenylcarbazol-3-yl)-9-(6-phenyldibenzothiophen-4-yl)carbazole
CID 88594595

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
The IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline (CID 150047610) is N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline.
What is the SMILES notation for N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
The canonical SMILES for N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)cc2)cc1.
What is the InChIKey of N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
The InChIKey is DKPOIVQNTWCGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-3-12-39(13-4-1)40-22-30-46(31-23-40)59(48-34-26-43(27-35-48)50-19-11-20-52-53-36-28-42-14-7-8-17-49(42)58(53)61-57(50)52)47-32-24-41(25-33-47)44-29-37-56-54(38-44)51-18-9-10-21-55(51)60(56)45-15-5-2-6-16-45/h1-38H.
What are the key properties of N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline has a molecular weight of 795.02 g/mol, XLogP of 16.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline is sourced from PubChem (CID 150047610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).