[1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone

C₇₂H₇₄Cl₂N₆O₁₄ — CID 91494171

About [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone

[1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 91494171) has the molecular formula C₇₂H₇₄Cl₂N₆O₁₄ and a molecular weight of 1318.32 g/mol. Its IUPAC name is [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
• PubChem CID: 91494171
• Molecular Formula: C₇₂H₇₄Cl₂N₆O₁₄
• Molecular Weight: 1318.32 g/mol
• Exact Mass: 1316.46
• IUPAC Name: [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
• SMILES: Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc(Cc2cccc3c(O)cc4c(c23)C(CCl)CN4C(=O)c2ccc3nc(-c4ccc(OCCOCCOCCOCCO)cc4)[nH]c3c2)c2nc(-c3cccc(OCCOCCOCCOCCO)c3)[nH]c2c1
• InChI: InChI=1S/C72H74Cl2N6O14/c1-44-5-2-9-55-62(83)38-60-66(64(44)55)51(40-73)42-80(60)72(86)50-34-49(68-59(37-50)77-70(78-68)47-7-3-8-54(35-47)94-32-30-92-28-26-90-24-22-88-20-18-82)33-46-6-4-10-56-63(84)39-61-67(65(46)56)52(41-74)43-79(61)71(85)48-13-16-57-58(36-48)76-69(75-57)45-11-14-53(15-12-45)93-31-29-91-27-25-89-23-21-87-19-17-81/h2-16,34-39,51-52,81-84H,17-33,40-43H2,1H3,(H,75,76)(H,77,78)
• InChIKey: CQXBXBGXOFNTSH-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 252.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.32
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?

The IUPAC name of [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone (CID 91494171) is [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone.

What is the SMILES notation for [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?

The canonical SMILES for [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone is Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc(Cc2cccc3c(O)cc4c(c23)C(CCl)CN4C(=O)c2ccc3nc(-c4ccc(OCCOCCOCCOCCO)cc4)[nH]c3c2)c2nc(-c3cccc(OCCOCCOCCOCCO)c3)[nH]c2c1.

What is the InChIKey of [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?

The InChIKey is CQXBXBGXOFNTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74Cl2N6O14/c1-44-5-2-9-55-62(83)38-60-66(64(44)55)51(40-73)42-80(60)72(86)50-34-49(68-59(37-50)77-70(78-68)47-7-3-8-54(35-47)94-32-30-92-28-26-90-24-22-88-20-18-82)33-46-6-4-10-56-63(84)39-61-67(65(46)56)52(41-74)43-79(61)71(85)48-13-16-57-58(36-48)76-69(75-57)45-11-14-53(15-12-45)93-31-29-91-27-25-89-23-21-87-19-17-81/h2-16,34-39,51-52,81-84H,17-33,40-43H2,1H3,(H,75,76)(H,77,78).

What are the key properties of [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?

[1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 1318.32 g/mol, XLogP of 11.20, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 91494171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91494171 — identifiers, structure, computed properties (public domain)

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