N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine

C53H52N2 — CID 162480060

About N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine

N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine (PubChem CID 162480060) has the molecular formula C53H52N2 and a molecular weight of 722.04 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine
• PubChem CID: 162480060
• Molecular Formula: C53H52N2
• Molecular Weight: 722.04 g/mol
• Exact Mass: 721.44
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2n3-c2cccc(C(C)(C)c3ccccc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C53H52N2/c1-51(2,3)39-23-27-43(28-24-39)54(44-29-25-40(26-30-44)52(4,5)6)46-31-33-50-48(36-46)47-34-38(37-16-11-9-12-17-37)22-32-49(47)55(50)45-21-15-20-42(35-45)53(7,8)41-18-13-10-14-19-41/h9-36H,1-8H3/i9D,11D,12D,16D,17D
• InChIKey: HRENBZXKBIVLHA-MDPSGQPWSA-N
• XLogP: 14.84
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.04
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine (CID 162480060) is N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2n3-c2cccc(C(C)(C)c3ccccc3)c2)c([2H])c1[2H].

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine?

The InChIKey is HRENBZXKBIVLHA-MDPSGQPWSA-N. The full InChI is InChI=1S/C53H52N2/c1-51(2,3)39-23-27-43(28-24-39)54(44-29-25-40(26-30-44)52(4,5)6)46-31-33-50-48(36-46)47-34-38(37-16-11-9-12-17-37)22-32-49(47)55(50)45-21-15-20-42(35-45)53(7,8)41-18-13-10-14-19-41/h9-36H,1-8H3/i9D,11D,12D,16D,17D.

What are the key properties of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine?

N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine has a molecular weight of 722.04 g/mol, XLogP of 14.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 162480060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).