2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole

C59H66N4 — CID 163657512

IUPAC2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole
SMILESCCC(C)CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3(C)N2c2ccccc2)c1
InChIInChI=1S/C59H66N4/c1-11-40(2)32-45(42-22-21-23-43(34-42)56-60-55-30-19-20-31-59(55,10)63(56)46-24-13-12-14-25-46)33-41(3)44-35-47(61-38-51(57(4,5)6)49-26-15-17-28-53(49)61)37-48(36-44)62-39-52(58(7,8)9)50-27-16-18-29-54(50)62/h12-31,34-41,45,55H,11,32-33H2,1-10H3
InChIKeyIRNKGVGYFMYXEM-UHFFFAOYSA-N
MW831.21 g/mol
LogP15.40
Rot. Bonds11

About 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole

2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole (PubChem CID 163657512) has the molecular formula C59H66N4 and a molecular weight of 831.21 g/mol. Its IUPAC name is 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole.

Molecular Properties

Compound Name2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole
PubChem CID163657512
Molecular FormulaC59H66N4
Molecular Weight831.21 g/mol
Exact Mass830.53
IUPAC Name2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole
SMILESCCC(C)CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3(C)N2c2ccccc2)c1
InChIInChI=1S/C59H66N4/c1-11-40(2)32-45(42-22-21-23-43(34-42)56-60-55-30-19-20-31-59(55,10)63(56)46-24-13-12-14-25-46)33-41(3)44-35-47(61-38-51(57(4,5)6)49-26-15-17-28-53(49)61)37-48(36-44)62-39-52(58(7,8)9)50-27-16-18-29-54(50)62/h12-31,34-41,45,55H,11,32-33H2,1-10H3
InChIKeyIRNKGVGYFMYXEM-UHFFFAOYSA-N
XLogP15.40
TPSA25.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.21
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole?
The IUPAC name of 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole (CID 163657512) is 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole.
What is the SMILES notation for 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole?
The canonical SMILES for 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole is CCC(C)CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3(C)N2c2ccccc2)c1.
What is the InChIKey of 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole?
The InChIKey is IRNKGVGYFMYXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N4/c1-11-40(2)32-45(42-22-21-23-43(34-42)56-60-55-30-19-20-31-59(55,10)63(56)46-24-13-12-14-25-46)33-41(3)44-35-47(61-38-51(57(4,5)6)49-26-15-17-28-53(49)61)37-48(36-44)62-39-52(58(7,8)9)50-27-16-18-29-54(50)62/h12-31,34-41,45,55H,11,32-33H2,1-10H3.
What are the key properties of 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole?
2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole has a molecular weight of 831.21 g/mol, XLogP of 15.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole is sourced from PubChem (CID 163657512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).