1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole

C69H42N6 — CID 88865427

IUPAC1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-n2c(-c3cc(-c4nc5c6ccc7ccccc7c6ccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(-c4nc5ccc6c7ccccc7ccc6c5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)nc3c4ccc5ccccc5c4ccc32)c([2H])c1[2H]
InChIInChI=1S/C69H42N6/c1-4-19-49(20-5-1)73-62-38-35-55-52-25-13-10-16-43(52)28-31-58(55)64(62)71-68(73)47-40-46(67-70-61-37-34-57-54-27-15-12-18-45(54)30-33-60(57)66(61)75(67)51-23-8-3-9-24-51)41-48(42-47)69-72-65-59-32-29-44-17-11-14-26-53(44)56(59)36-39-63(65)74(69)50-21-6-2-7-22-50/h1-42H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,19D,20D,21D,22D,23D,24D
InChIKeyJHBYKVOWEZQRRD-YIPSTJNHSA-N
MW970.23 g/mol
LogP17.62
Rot. Bonds6

About 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole (PubChem CID 88865427) has the molecular formula C69H42N6 and a molecular weight of 970.23 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole
PubChem CID88865427
Molecular FormulaC69H42N6
Molecular Weight970.23 g/mol
Exact Mass969.44
IUPAC Name1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-n2c(-c3cc(-c4nc5c6ccc7ccccc7c6ccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(-c4nc5ccc6c7ccccc7ccc6c5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)nc3c4ccc5ccccc5c4ccc32)c([2H])c1[2H]
InChIInChI=1S/C69H42N6/c1-4-19-49(20-5-1)73-62-38-35-55-52-25-13-10-16-43(52)28-31-58(55)64(62)71-68(73)47-40-46(67-70-61-37-34-57-54-27-15-12-18-45(54)30-33-60(57)66(61)75(67)51-23-8-3-9-24-51)41-48(42-47)69-72-65-59-32-29-44-17-11-14-26-53(44)56(59)36-39-63(65)74(69)50-21-6-2-7-22-50/h1-42H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,19D,20D,21D,22D,23D,24D
InChIKeyJHBYKVOWEZQRRD-YIPSTJNHSA-N
XLogP17.62
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.23
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole with MolForge

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Related Compounds

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CID 138374073
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
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2-(3,4-dimethoxyphenyl)-1-phenylnaphtho[2,1-e]benzimidazole
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2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169072078
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25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 153432794
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
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2-(10-naphthalen-1-ylanthracen-9-yl)-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole?
The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole (CID 88865427) is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole.
What is the SMILES notation for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole?
The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3cc(-c4nc5c6ccc7ccccc7c6ccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(-c4nc5ccc6c7ccccc7ccc6c5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)nc3c4ccc5ccccc5c4ccc32)c([2H])c1[2H].
What is the InChIKey of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole?
The InChIKey is JHBYKVOWEZQRRD-YIPSTJNHSA-N. The full InChI is InChI=1S/C69H42N6/c1-4-19-49(20-5-1)73-62-38-35-55-52-25-13-10-16-43(52)28-31-58(55)64(62)71-68(73)47-40-46(67-70-61-37-34-57-54-27-15-12-18-45(54)30-33-60(57)66(61)75(67)51-23-8-3-9-24-51)41-48(42-47)69-72-65-59-32-29-44-17-11-14-26-53(44)56(59)36-39-63(65)74(69)50-21-6-2-7-22-50/h1-42H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,19D,20D,21D,22D,23D,24D.
What are the key properties of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole?
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole has a molecular weight of 970.23 g/mol, XLogP of 17.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[1-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]-5-[3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-e]benzimidazol-2-yl]phenyl]naphtho[2,1-e]benzimidazole is sourced from PubChem (CID 88865427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).