3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole

C80H64N4 — CID 159033377

About 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole

3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole (PubChem CID 159033377) has the molecular formula C80H64N4 and a molecular weight of 1107.58 g/mol. Its IUPAC name is 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole
• PubChem CID: 159033377
• Molecular Formula: C80H64N4
• Molecular Weight: 1107.58 g/mol
• Exact Mass: 1106.68
• IUPAC Name: 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c43)c2)c1.[2H]c1cc2c(c([2H])c1[2H])c1c([2H])c([2H])c([2H])cc1n2-c1cccc(-c2cccc(-n3c4cc([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])cc43)c2)c1
• InChI: InChI=1S/C44H40N2.C36H24N2/c1-43(2,3)31-21-23-41-37(27-31)35-17-7-9-19-39(35)45(41)33-15-11-13-29(25-33)30-14-12-16-34(26-30)46-40-20-10-8-18-36(40)38-28-32(44(4,5)6)22-24-42(38)46;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38/h7-28H,1-6H3;1-24H/i7D,8D,9D,10D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D;1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: JVDVTZGHKNONSD-OWAWBYQISA-N
• XLogP: 21.69
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.58
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole?

The IUPAC name of 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole (CID 159033377) is 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c43)c2)c1.[2H]c1cc2c(c([2H])c1[2H])c1c([2H])c([2H])c([2H])cc1n2-c1cccc(-c2cccc(-n3c4cc([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])cc43)c2)c1.

What is the InChIKey of 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole?

The InChIKey is JVDVTZGHKNONSD-OWAWBYQISA-N. The full InChI is InChI=1S/C44H40N2.C36H24N2/c1-43(2,3)31-21-23-41-37(27-31)35-17-7-9-19-39(35)45(41)33-15-11-13-29(25-33)30-14-12-16-34(26-30)46-40-20-10-8-18-36(40)38-28-32(44(4,5)6)22-24-42(38)46;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38/h7-28H,1-6H3;1-24H/i7D,8D,9D,10D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D;1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D.

What are the key properties of 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole?

3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole has a molecular weight of 1107.58 g/mol, XLogP of 21.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 159033377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).