4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine

C53H38N2S — CID 90131988

IUPAC4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine
SMILESCC12CC=CC=C1c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)c4ccccc34)ccc1N2c1ccc(-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C53H38N2S/c1-53-33-13-12-21-48(53)47-35-38(42-29-31-49(44-19-9-8-18-43(42)44)54(39-14-4-2-5-15-39)40-16-6-3-7-17-40)25-30-50(47)55(53)41-27-23-36(24-28-41)37-26-32-52-46(34-37)45-20-10-11-22-51(45)56-52/h2-32,34-35H,33H2,1H3
InChIKeyCZOUPCLKTMLTLM-UHFFFAOYSA-N
MW734.97 g/mol
LogP15.27
Rot. Bonds6

About 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine

4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine (PubChem CID 90131988) has the molecular formula C53H38N2S and a molecular weight of 734.97 g/mol. Its IUPAC name is 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine.

Molecular Properties

Compound Name4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine
PubChem CID90131988
Molecular FormulaC53H38N2S
Molecular Weight734.97 g/mol
Exact Mass734.28
IUPAC Name4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine
SMILESCC12CC=CC=C1c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)c4ccccc34)ccc1N2c1ccc(-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C53H38N2S/c1-53-33-13-12-21-48(53)47-35-38(42-29-31-49(44-19-9-8-18-43(42)44)54(39-14-4-2-5-15-39)40-16-6-3-7-17-40)25-30-50(47)55(53)41-27-23-36(24-28-41)37-26-32-52-46(34-37)45-20-10-11-22-51(45)56-52/h2-32,34-35H,33H2,1H3
InChIKeyCZOUPCLKTMLTLM-UHFFFAOYSA-N
XLogP15.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine?
The IUPAC name of 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine (CID 90131988) is 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine.
What is the SMILES notation for 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine?
The canonical SMILES for 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine is CC12CC=CC=C1c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)c4ccccc34)ccc1N2c1ccc(-c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine?
The InChIKey is CZOUPCLKTMLTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2S/c1-53-33-13-12-21-48(53)47-35-38(42-29-31-49(44-19-9-8-18-43(42)44)54(39-14-4-2-5-15-39)40-16-6-3-7-17-40)25-30-50(47)55(53)41-27-23-36(24-28-41)37-26-32-52-46(34-37)45-20-10-11-22-51(45)56-52/h2-32,34-35H,33H2,1H3.
What are the key properties of 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine?
4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine has a molecular weight of 734.97 g/mol, XLogP of 15.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine is sourced from PubChem (CID 90131988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).