9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C56H48N2 — CID 162480019

About 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole

9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 162480019) has the molecular formula C56H48N2 and a molecular weight of 754.04 g/mol. Its IUPAC name is 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 162480019
• Molecular Formula: C56H48N2
• Molecular Weight: 754.04 g/mol
• Exact Mass: 753.41
• IUPAC Name: 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)ccc2n3-c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C56H48N2/c1-37-22-26-51-47(30-37)48-31-38(2)23-27-52(48)57(51)45-25-29-54-50(36-45)49-32-40(39-16-10-7-11-17-39)24-28-53(49)58(54)46-34-43(55(3,4)41-18-12-8-13-19-41)33-44(35-46)56(5,6)42-20-14-9-15-21-42/h7-36H,1-6H3/i7D,10D,11D,16D,17D
• InChIKey: VREYBXRAWDHICN-BIEWJARSSA-N
• XLogP: 14.82
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.04
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 162480019) is 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)ccc2n3-c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)c([2H])c1[2H].

What is the InChIKey of 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is VREYBXRAWDHICN-BIEWJARSSA-N. The full InChI is InChI=1S/C56H48N2/c1-37-22-26-51-47(30-37)48-31-38(2)23-27-52(48)57(51)45-25-29-54-50(36-45)49-32-40(39-16-10-7-11-17-39)24-28-53(49)58(54)46-34-43(55(3,4)41-18-12-8-13-19-41)33-44(35-46)56(5,6)42-20-14-9-15-21-42/h7-36H,1-6H3/i7D,10D,11D,16D,17D.

What are the key properties of 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 754.04 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 162480019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).