N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline

C66H42N2OS — CID 168805112

About N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline

N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline (PubChem CID 168805112) has the molecular formula C66H42N2OS and a molecular weight of 911.14 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
• PubChem CID: 168805112
• Molecular Formula: C66H42N2OS
• Molecular Weight: 911.14 g/mol
• Exact Mass: 910.30
• IUPAC Name: N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
• SMILES: c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)c5ccc(-c6cccc7sc8ccccc8c67)cc5)cc4)cc23)cc1
• InChI: InChI=1S/C66H42N2OS/c1-3-13-45(14-4-1)54-20-11-21-56-59-42-48(32-40-62(59)69-66(54)56)44-27-35-51(36-28-44)67(52-37-29-46(30-38-52)53-19-12-24-64-65(53)57-18-8-10-23-63(57)70-64)50-33-25-43(26-34-50)47-31-39-61-58(41-47)55-17-7-9-22-60(55)68(61)49-15-5-2-6-16-49/h1-42H
• InChIKey: MLHGMBOQGZNDHA-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.14
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline?

The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline (CID 168805112) is N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline.

What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline?

The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)c5ccc(-c6cccc7sc8ccccc8c67)cc5)cc4)cc23)cc1.

What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline?

The InChIKey is MLHGMBOQGZNDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2OS/c1-3-13-45(14-4-1)54-20-11-21-56-59-42-48(32-40-62(59)69-66(54)56)44-27-35-51(36-28-44)67(52-37-29-46(30-38-52)53-19-12-24-64-65(53)57-18-8-10-23-63(57)70-64)50-33-25-43(26-34-50)47-31-39-61-58(41-47)55-17-7-9-22-60(55)68(61)49-15-5-2-6-16-49/h1-42H.

What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline?

N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline has a molecular weight of 911.14 g/mol, XLogP of 19.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline is sourced from PubChem (CID 168805112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).