2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol

C59H44N6O2 — CID 122592035

IUPAC2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol
SMILES[H]/N=c1/n(-c2ccc(C)c(-c3ccccc3O)c2)c2ccc(-c3cccc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5nc6ccccc6[nH]5)c(C)c4)c3)cc2n1-c1ccccc1C
InChIInChI=1S/C59H44N6O2/c1-36-23-26-43(34-47(36)45-16-5-10-21-55(45)66)63-53-29-25-42(33-54(53)65(58(63)60)51-20-9-4-13-37(51)2)40-15-12-14-39(32-40)41-24-28-52(38(3)31-41)64(59-61-49-18-7-8-19-50(49)62-59)44-27-30-57-48(35-44)46-17-6-11-22-56(46)67-57/h4-35,60,66H,1-3H3,(H,61,62)/b60-58-
InChIKeyFIVMFTRNKWDLNI-MIHMLJBVSA-N
MW869.04 g/mol
LogP14.78
Rot. Bonds8

About 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol

2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol (PubChem CID 122592035) has the molecular formula C59H44N6O2 and a molecular weight of 869.04 g/mol. Its IUPAC name is 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol.

Molecular Properties

Compound Name2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol
PubChem CID122592035
Molecular FormulaC59H44N6O2
Molecular Weight869.04 g/mol
Exact Mass868.35
IUPAC Name2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol
SMILES[H]/N=c1/n(-c2ccc(C)c(-c3ccccc3O)c2)c2ccc(-c3cccc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5nc6ccccc6[nH]5)c(C)c4)c3)cc2n1-c1ccccc1C
InChIInChI=1S/C59H44N6O2/c1-36-23-26-43(34-47(36)45-16-5-10-21-55(45)66)63-53-29-25-42(33-54(53)65(58(63)60)51-20-9-4-13-37(51)2)40-15-12-14-39(32-40)41-24-28-52(38(3)31-41)64(59-61-49-18-7-8-19-50(49)62-59)44-27-30-57-48(35-44)46-17-6-11-22-56(46)67-57/h4-35,60,66H,1-3H3,(H,61,62)/b60-58-
InChIKeyFIVMFTRNKWDLNI-MIHMLJBVSA-N
XLogP14.78
TPSA99.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 514.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol?
The IUPAC name of 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol (CID 122592035) is 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol.
What is the SMILES notation for 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol?
The canonical SMILES for 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol is [H]/N=c1/n(-c2ccc(C)c(-c3ccccc3O)c2)c2ccc(-c3cccc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5nc6ccccc6[nH]5)c(C)c4)c3)cc2n1-c1ccccc1C.
What is the InChIKey of 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol?
The InChIKey is FIVMFTRNKWDLNI-MIHMLJBVSA-N. The full InChI is InChI=1S/C59H44N6O2/c1-36-23-26-43(34-47(36)45-16-5-10-21-55(45)66)63-53-29-25-42(33-54(53)65(58(63)60)51-20-9-4-13-37(51)2)40-15-12-14-39(32-40)41-24-28-52(38(3)31-41)64(59-61-49-18-7-8-19-50(49)62-59)44-27-30-57-48(35-44)46-17-6-11-22-56(46)67-57/h4-35,60,66H,1-3H3,(H,61,62)/b60-58-.
What are the key properties of 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol?
2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol has a molecular weight of 869.04 g/mol, XLogP of 14.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol is sourced from PubChem (CID 122592035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).