N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine

C59H48N2S — CID 170299200

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine (PubChem CID 170299200) has the molecular formula C59H48N2S and a molecular weight of 817.11 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine
• PubChem CID: 170299200
• Molecular Formula: C59H48N2S
• Molecular Weight: 817.11 g/mol
• Exact Mass: 816.35
• IUPAC Name: N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine
• SMILES: CC1C=CC(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2cccc3c2sc2ccccc23)=C(c2cccc3c2c2ccccc2n3-c2ccccc2)C1
• InChI: InChI=1S/C59H48N2S/c1-39-36-37-53(50(38-39)47-29-16-33-54-58(47)49-26-9-12-32-52(49)60(54)42-22-6-3-7-23-42)61(55-34-17-30-48-45-25-10-13-35-56(45)62-59(48)55)51-31-11-8-24-44(51)46-28-15-21-41-20-14-27-43(57(41)46)40-18-4-2-5-19-40/h3,6-17,20-37,39-40H,2,4-5,18-19,38H2,1H3
• InChIKey: YUNAATXHXIGWDN-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.11
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine?

The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine (CID 170299200) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine.

What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine?

The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine is CC1C=CC(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2cccc3c2sc2ccccc23)=C(c2cccc3c2c2ccccc2n3-c2ccccc2)C1.

What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine?

The InChIKey is YUNAATXHXIGWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2S/c1-39-36-37-53(50(38-39)47-29-16-33-54-58(47)49-26-9-12-32-52(49)60(54)42-22-6-3-7-23-42)61(55-34-17-30-48-45-25-10-13-35-56(45)62-59(48)55)51-31-11-8-24-44(51)46-28-15-21-41-20-14-27-43(57(41)46)40-18-4-2-5-19-40/h3,6-17,20-37,39-40H,2,4-5,18-19,38H2,1H3.

What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine?

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine has a molecular weight of 817.11 g/mol, XLogP of 17.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-methyl-2-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophen-4-amine is sourced from PubChem (CID 170299200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).