3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine

C70H53N7O — CID 166052862

About 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine (PubChem CID 166052862) has the molecular formula C70H53N7O and a molecular weight of 1018.30 g/mol. Its IUPAC name is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine.

Molecular Properties

• Compound Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine
• PubChem CID: 166052862
• Molecular Formula: C70H53N7O
• Molecular Weight: 1018.30 g/mol
• Exact Mass: 1017.49
• IUPAC Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc5c(cc4-n4c6ccccc6c6ccccc64)c4cc(-c6ccccc6)ccc4n5-c4cc(N(C)C)ccn4)c3)c3ccc(N(C)C)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H53N7O/c1-72(2)51-35-37-64-66(42-51)75(70-55(48-22-10-6-11-23-48)30-19-31-56(70)49-24-12-7-13-25-49)46-74(64)53-26-18-27-54(41-53)78-68-45-65-60(44-67(68)76-61-32-16-14-28-57(61)58-29-15-17-33-62(58)76)59-40-50(47-20-8-5-9-21-47)34-36-63(59)77(65)69-43-52(73(3)4)38-39-71-69/h5-45H,1-4H3/i6D,7D,10D,11D,12D,13D,22D,23D,24D,25D
• InChIKey: QBHZGNYMOFXAIY-XLQJBHOMSA-N
• XLogP: 16.22
• TPSA: 47.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.30
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine?

The IUPAC name of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine (CID 166052862) is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine.

What is the SMILES notation for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine?

The canonical SMILES for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc5c(cc4-n4c6ccccc6c6ccccc64)c4cc(-c6ccccc6)ccc4n5-c4cc(N(C)C)ccn4)c3)c3ccc(N(C)C)cc32)c([2H])c1[2H].

What is the InChIKey of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine?

The InChIKey is QBHZGNYMOFXAIY-XLQJBHOMSA-N. The full InChI is InChI=1S/C70H53N7O/c1-72(2)51-35-37-64-66(42-51)75(70-55(48-22-10-6-11-23-48)30-19-31-56(70)49-24-12-7-13-25-49)46-74(64)53-26-18-27-54(41-53)78-68-45-65-60(44-67(68)76-61-32-16-14-28-57(61)58-29-15-17-33-62(58)76)59-40-50(47-20-8-5-9-21-47)34-36-63(59)77(65)69-43-52(73(3)4)38-39-71-69/h5-45H,1-4H3/i6D,7D,10D,11D,12D,13D,22D,23D,24D,25D.

What are the key properties of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine?

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine has a molecular weight of 1018.30 g/mol, XLogP of 16.22, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-carbazol-9-yl-9-[4-(dimethylamino)-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-N,N-dimethyl-2H-benzimidazol-3-ium-2-id-5-amine is sourced from PubChem (CID 166052862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).