7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole

C72H80N4O — CID 177276295

About 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole

7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole (PubChem CID 177276295) has the molecular formula C72H80N4O and a molecular weight of 1040.60 g/mol. Its IUPAC name is 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole.

Molecular Properties

• Compound Name: 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
• PubChem CID: 177276295
• Molecular Formula: C72H80N4O
• Molecular Weight: 1040.60 g/mol
• Exact Mass: 1039.78
• IUPAC Name: 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1N1CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C72H80N4O/c1-67(2,3)48-32-35-73-65(42-48)76-61-25-18-17-24-55(61)56-30-29-54(44-64(56)76)77-53-23-21-22-52(43-53)74-45-75(63-27-20-19-26-62(63)74)66-57(46-28-31-59-60(38-46)72(15,16)34-33-71(59,13)14)40-51(70(10,11)12)41-58(66)47-36-49(68(4,5)6)39-50(37-47)69(7,8)9/h17-32,35-44H,33-34,45H2,1-16H3/i13D3,14D3,15D3,16D3,17D,18D,24D,25D,28D,31D,33D2,34D2,38D
• InChIKey: GSBJPWAFSDHRPF-WYMAVYCNSA-N
• XLogP: 20.09
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.60
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

The IUPAC name of 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole (CID 177276295) is 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole.

What is the SMILES notation for 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

The canonical SMILES for 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole is [2H]c1c([2H])c2c(c([2H])c1-c1cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1N1CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

The InChIKey is GSBJPWAFSDHRPF-WYMAVYCNSA-N. The full InChI is InChI=1S/C72H80N4O/c1-67(2,3)48-32-35-73-65(42-48)76-61-25-18-17-24-55(61)56-30-29-54(44-64(56)76)77-53-23-21-22-52(43-53)74-45-75(63-27-20-19-26-62(63)74)66-57(46-28-31-59-60(38-46)72(15,16)34-33-71(59,13)14)40-51(70(10,11)12)41-58(66)47-36-49(68(4,5)6)39-50(37-47)69(7,8)9/h17-32,35-44H,33-34,45H2,1-16H3/i13D3,14D3,15D3,16D3,17D,18D,24D,25D,28D,31D,33D2,34D2,38D.

What are the key properties of 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole has a molecular weight of 1040.60 g/mol, XLogP of 20.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole is sourced from PubChem (CID 177276295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).