1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea

C56H60N8O — CID 67722142

IUPAC1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
SMILESCCCCCN(C(=O)NC1CCCCC1)c1ccc2c(c1)nc(CCCC)n2-c1cccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C56H60N8O/c1-4-6-22-39-62(55(65)57-45-30-18-11-19-31-45)46-37-38-52-50(40-46)58-53(36-7-5-2)63(52)51-35-23-34-47(41(51)3)48-32-20-21-33-49(48)54-59-60-61-64(54)56(42-24-12-8-13-25-42,43-26-14-9-15-27-43)44-28-16-10-17-29-44/h8-10,12-17,20-21,23-29,32-35,37-38,40,45H,4-7,11,18-19,22,30-31,36,39H2,1-3H3,(H,57,65)
InChIKeyHNRSFALJCGPSOA-UHFFFAOYSA-N
MW861.15 g/mol
LogP12.88
Rot. Bonds16

About 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea

1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea (PubChem CID 67722142) has the molecular formula C56H60N8O and a molecular weight of 861.15 g/mol. Its IUPAC name is 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea.

Molecular Properties

Compound Name1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
PubChem CID67722142
Molecular FormulaC56H60N8O
Molecular Weight861.15 g/mol
Exact Mass860.49
IUPAC Name1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
SMILESCCCCCN(C(=O)NC1CCCCC1)c1ccc2c(c1)nc(CCCC)n2-c1cccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C56H60N8O/c1-4-6-22-39-62(55(65)57-45-30-18-11-19-31-45)46-37-38-52-50(40-46)58-53(36-7-5-2)63(52)51-35-23-34-47(41(51)3)48-32-20-21-33-49(48)54-59-60-61-64(54)56(42-24-12-8-13-25-42,43-26-14-9-15-27-43)44-28-16-10-17-29-44/h8-10,12-17,20-21,23-29,32-35,37-38,40,45H,4-7,11,18-19,22,30-31,36,39H2,1-3H3,(H,57,65)
InChIKeyHNRSFALJCGPSOA-UHFFFAOYSA-N
XLogP12.88
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.15
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
The IUPAC name of 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea (CID 67722142) is 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea.
What is the SMILES notation for 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
The canonical SMILES for 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea is CCCCCN(C(=O)NC1CCCCC1)c1ccc2c(c1)nc(CCCC)n2-c1cccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
The InChIKey is HNRSFALJCGPSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N8O/c1-4-6-22-39-62(55(65)57-45-30-18-11-19-31-45)46-37-38-52-50(40-46)58-53(36-7-5-2)63(52)51-35-23-34-47(41(51)3)48-32-20-21-33-49(48)54-59-60-61-64(54)56(42-24-12-8-13-25-42,43-26-14-9-15-27-43)44-28-16-10-17-29-44/h8-10,12-17,20-21,23-29,32-35,37-38,40,45H,4-7,11,18-19,22,30-31,36,39H2,1-3H3,(H,57,65).
What are the key properties of 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea has a molecular weight of 861.15 g/mol, XLogP of 12.88, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea is sourced from PubChem (CID 67722142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).