7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole

C55H55N5O+2 — CID 170534056

IUPAC7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1cc(Oc3ccc4c5ccncc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(C)cc(C)cc3C)c1)=C=[N+]2c1c(C(C)C)cccc1C(C)(C)C
InChIInChI=1S/C55H55N5O/c1-34(2)43-15-14-16-46(55(9,10)11)53(43)59-33-58(47-17-12-13-18-48(47)59)40-27-38(52-36(4)25-35(3)26-37(52)5)28-42(30-40)61-41-19-20-44-45-22-23-56-32-50(45)60(49(44)31-41)51-29-39(21-24-57-51)54(6,7)8/h12-32,34H,1-11H3/q+2/i12D,13D,17D,18D
InChIKeyYYDBJFVEBHSMIP-BWIYWIMWSA-N
MW806.10 g/mol
LogP14.53
Rot. Bonds7

About 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole

7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole (PubChem CID 170534056) has the molecular formula C55H55N5O+2 and a molecular weight of 806.10 g/mol. Its IUPAC name is 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole
PubChem CID170534056
Molecular FormulaC55H55N5O+2
Molecular Weight806.10 g/mol
Exact Mass805.46
IUPAC Name7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1cc(Oc3ccc4c5ccncc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(C)cc(C)cc3C)c1)=C=[N+]2c1c(C(C)C)cccc1C(C)(C)C
InChIInChI=1S/C55H55N5O/c1-34(2)43-15-14-16-46(55(9,10)11)53(43)59-33-58(47-17-12-13-18-48(47)59)40-27-38(52-36(4)25-35(3)26-37(52)5)28-42(30-40)61-41-19-20-44-45-22-23-56-32-50(45)60(49(44)31-41)51-29-39(21-24-57-51)54(6,7)8/h12-32,34H,1-11H3/q+2/i12D,13D,17D,18D
InChIKeyYYDBJFVEBHSMIP-BWIYWIMWSA-N
XLogP14.53
TPSA45.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.10
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole with MolForge

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
CID 172531161
2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530887
9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)
CID 162465828
3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole
CID 158103039
2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531434
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167415388
(4R)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170933021
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride
CID 138559328
5-(4-tert-butyl-2-pyridinyl)-7-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[3,2-b]indole
CID 158483499
2-[3-[4-(2-tert-butylphenyl)-2,3-dihydroquinoxalin-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 168805636
9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)
CID 162465790
2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 168830495

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole?
The IUPAC name of 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole (CID 170534056) is 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole.
What is the SMILES notation for 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole?
The canonical SMILES for 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole is [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1cc(Oc3ccc4c5ccncc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(C)cc(C)cc3C)c1)=C=[N+]2c1c(C(C)C)cccc1C(C)(C)C.
What is the InChIKey of 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole?
The InChIKey is YYDBJFVEBHSMIP-BWIYWIMWSA-N. The full InChI is InChI=1S/C55H55N5O/c1-34(2)43-15-14-16-46(55(9,10)11)53(43)59-33-58(47-17-12-13-18-48(47)59)40-27-38(52-36(4)25-35(3)26-37(52)5)28-42(30-40)61-41-19-20-44-45-22-23-56-32-50(45)60(49(44)31-41)51-29-39(21-24-57-51)54(6,7)8/h12-32,34H,1-11H3/q+2/i12D,13D,17D,18D.
What are the key properties of 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole?
7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole has a molecular weight of 806.10 g/mol, XLogP of 14.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(2-tert-butyl-6-propan-2-ylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b]indole is sourced from PubChem (CID 170534056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).