N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine

C58H35BrN2S2 — CID 126702272

IUPACN-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine
SMILESBrc1ccccc1-c1cccc(N(c2ccc3ccccc3c2)c2ccc3c4c5sc6ccccc6c5c(-c5ccc6c(c5)sc5ccccc56)cc4n(-c4ccccc4)c3c2)c1
InChIInChI=1S/C58H35BrN2S2/c59-50-22-9-6-19-44(50)38-15-12-18-41(32-38)60(42-27-25-36-13-4-5-14-37(36)31-42)43-28-30-47-51(34-43)61(40-16-2-1-3-17-40)52-35-49(56-48-21-8-11-24-54(48)63-58(56)57(47)52)39-26-29-46-45-20-7-10-23-53(45)62-55(46)33-39/h1-35H
InChIKeyYJPQUEAQUWYTRZ-UHFFFAOYSA-N
MW903.97 g/mol
LogP18.24
Rot. Bonds6

About N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine

N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine (PubChem CID 126702272) has the molecular formula C58H35BrN2S2 and a molecular weight of 903.97 g/mol. Its IUPAC name is N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine.

Molecular Properties

Compound NameN-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine
PubChem CID126702272
Molecular FormulaC58H35BrN2S2
Molecular Weight903.97 g/mol
Exact Mass902.14
IUPAC NameN-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine
SMILESBrc1ccccc1-c1cccc(N(c2ccc3ccccc3c2)c2ccc3c4c5sc6ccccc6c5c(-c5ccc6c(c5)sc5ccccc56)cc4n(-c4ccccc4)c3c2)c1
InChIInChI=1S/C58H35BrN2S2/c59-50-22-9-6-19-44(50)38-15-12-18-41(32-38)60(42-27-25-36-13-4-5-14-37(36)31-42)43-28-30-47-51(34-43)61(40-16-2-1-3-17-40)52-35-49(56-48-21-8-11-24-54(48)63-58(56)57(47)52)39-26-29-46-45-20-7-10-23-53(45)62-55(46)33-39/h1-35H
InChIKeyYJPQUEAQUWYTRZ-UHFFFAOYSA-N
XLogP18.24
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.97
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
7,9-dinaphthalen-2-yl-3,5-diphenyl-[1]benzothiolo[3,2-c]carbazole;methane;7-naphthalen-2-yl-3,5-diphenyl-9-(4-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole;9-naphthalen-1-yl-7-naphthalen-2-yl-3,5-diphenyl-[1]benzothiolo[3,2-c]carbazole
CID 161116165
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 168807456
N-naphthalen-2-yl-N-[4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-amine
CID 163874479
N-(4-dibenzothiophen-1-ylphenyl)-N,5,9-triphenylcarbazol-2-amine
CID 169009610
N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-(2,7,9-triphenylcarbazol-4-yl)aniline
CID 166659667
5-[7-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588754
4-N-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165017692
N,N-bis(4-naphthalen-1-ylphenyl)-9-phenylcarbazol-4-amine;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 160770802
10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 163486242
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine?
The IUPAC name of N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine (CID 126702272) is N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine.
What is the SMILES notation for N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine?
The canonical SMILES for N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine is Brc1ccccc1-c1cccc(N(c2ccc3ccccc3c2)c2ccc3c4c5sc6ccccc6c5c(-c5ccc6c(c5)sc5ccccc56)cc4n(-c4ccccc4)c3c2)c1.
What is the InChIKey of N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine?
The InChIKey is YJPQUEAQUWYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35BrN2S2/c59-50-22-9-6-19-44(50)38-15-12-18-41(32-38)60(42-27-25-36-13-4-5-14-37(36)31-42)43-28-30-47-51(34-43)61(40-16-2-1-3-17-40)52-35-49(56-48-21-8-11-24-54(48)63-58(56)57(47)52)39-26-29-46-45-20-7-10-23-53(45)62-55(46)33-39/h1-35H.
What are the key properties of N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine?
N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine has a molecular weight of 903.97 g/mol, XLogP of 18.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromophenyl)phenyl]-7-dibenzothiophen-3-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-amine is sourced from PubChem (CID 126702272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).