N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine

C62H40N2S — CID 167322587

IUPACN-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c1
InChIInChI=1S/C62H40N2S/c1-2-14-49-42(13-1)25-26-45-39-44(31-37-51(45)49)41-27-32-46(33-28-41)63(48-36-38-57-56-20-8-12-24-61(56)65-62(57)40-48)47-34-29-43(30-35-47)50-15-3-4-16-52(50)53-17-5-9-21-58(53)64-59-22-10-6-18-54(59)55-19-7-11-23-60(55)64/h1-40H
InChIKeyBVPDGIVFSBZQHW-UHFFFAOYSA-N
MW845.08 g/mol
LogP17.93
Rot. Bonds7

About N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine

N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine (PubChem CID 167322587) has the molecular formula C62H40N2S and a molecular weight of 845.08 g/mol. Its IUPAC name is N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine
PubChem CID167322587
Molecular FormulaC62H40N2S
Molecular Weight845.08 g/mol
Exact Mass844.29
IUPAC NameN-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c1
InChIInChI=1S/C62H40N2S/c1-2-14-49-42(13-1)25-26-45-39-44(31-37-51(45)49)41-27-32-46(33-28-41)63(48-36-38-57-56-20-8-12-24-61(56)65-62(57)40-48)47-34-29-43(30-35-47)50-15-3-4-16-52(50)53-17-5-9-21-58(53)64-59-22-10-6-18-54(59)55-19-7-11-23-60(55)64/h1-40H
InChIKeyBVPDGIVFSBZQHW-UHFFFAOYSA-N
XLogP17.93
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-naphthalen-2-yldibenzothiophen-3-amine
CID 167322826
N,N-bis[4-(2-carbazol-9-ylphenyl)phenyl]-4-dibenzothiophen-3-ylaniline
CID 147107274
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167322214
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-naphthalen-2-ylphenyl)dibenzothiophen-3-amine
CID 167322523
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-4-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 167322075
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167322828
N-(2-carbazol-9-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 166565844
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
CID 167322744
N,N-bis[4-(2-carbazol-9-ylphenyl)phenyl]-4-naphthalen-2-ylaniline
CID 142416176
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N,4-bis(4-naphthalen-2-ylphenyl)aniline
CID 167322146
4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 167322421

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine (CID 167322587) is N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c1.
What is the InChIKey of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is BVPDGIVFSBZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S/c1-2-14-49-42(13-1)25-26-45-39-44(31-37-51(45)49)41-27-32-46(33-28-41)63(48-36-38-57-56-20-8-12-24-61(56)65-62(57)40-48)47-34-29-43(30-35-47)50-15-3-4-16-52(50)53-17-5-9-21-58(53)64-59-22-10-6-18-54(59)55-19-7-11-23-60(55)64/h1-40H.
What are the key properties of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 845.08 g/mol, XLogP of 17.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 167322587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).