1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole

C51H46N2O — CID 176865594

About 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole

1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole (PubChem CID 176865594) has the molecular formula C51H46N2O and a molecular weight of 722.06 g/mol. Its IUPAC name is 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
• PubChem CID: 176865594
• Molecular Formula: C51H46N2O
• Molecular Weight: 722.06 g/mol
• Exact Mass: 721.48
• IUPAC Name: 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cccc(C(C)(C)C)c1-n1c(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)nc3ccccc31)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/C51H46N2O/c1-49(2,3)41-19-13-16-35(33-24-25-40-42(29-33)51(6,7)27-26-50(40,4)5)46(41)53-44-21-11-10-20-43(44)52-48(53)37-18-12-17-36-39-28-32-23-22-31-14-8-9-15-34(31)38(32)30-45(39)54-47(36)37/h8-25,28-30H,26-27H2,1-7H3/i4D3,5D3,6D3,7D3,24D,25D,26D2,27D2,29D
• InChIKey: WHZITOIZOQAHFA-ARYOVPLESA-N
• XLogP: 14.21
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.06
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The IUPAC name of 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole (CID 176865594) is 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole.

What is the SMILES notation for 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The canonical SMILES for 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(C(C)(C)C)c1-n1c(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)nc3ccccc31)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 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The InChIKey is WHZITOIZOQAHFA-ARYOVPLESA-N. The full InChI is InChI=1S/C51H46N2O/c1-49(2,3)41-19-13-16-35(33-24-25-40-42(29-33)51(6,7)27-26-50(40,4)5)46(41)53-44-21-11-10-20-43(44)52-48(53)37-18-12-17-36-39-28-32-23-22-31-14-8-9-15-34(31)38(32)30-45(39)54-47(36)37/h8-25,28-30H,26-27H2,1-7H3/i4D3,5D3,6D3,7D3,24D,25D,26D2,27D2,29D.

What are the key properties of 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole has a molecular weight of 722.06 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole is sourced from PubChem (CID 176865594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).