1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine

C38H38N10 — CID 14407947

IUPAC1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)C3CCCCC3N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C38H38N10/c1-2-12-26-25(11-1)39-35(40-26)21-47(22-36-41-27-13-3-4-14-28(27)42-36)33-19-9-10-20-34(33)48(23-37-43-29-15-5-6-16-30(29)44-37)24-38-45-31-17-7-8-18-32(31)46-38/h1-8,11-18,33-34H,9-10,19-24H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyARTCMJVNDOTIPO-UHFFFAOYSA-N
MW634.79 g/mol
LogP7.21
Rot. Bonds10

About 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine

1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 14407947) has the molecular formula C38H38N10 and a molecular weight of 634.79 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID14407947
Molecular FormulaC38H38N10
Molecular Weight634.79 g/mol
Exact Mass634.33
IUPAC Name1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)C3CCCCC3N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C38H38N10/c1-2-12-26-25(11-1)39-35(40-26)21-47(22-36-41-27-13-3-4-14-28(27)42-36)33-19-9-10-20-34(33)48(23-37-43-29-15-5-6-16-30(29)44-37)24-38-45-31-17-7-8-18-32(31)46-38/h1-8,11-18,33-34H,9-10,19-24H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyARTCMJVNDOTIPO-UHFFFAOYSA-N
XLogP7.21
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-Bis(benzimidazol-2-yl)pyridine
CID 738986
1H,1'H-2,2'-Bibenzimidazole
CID 249097
Tris(2-benzimidazolylmethyl)amine
CID 623893
1,4-Bis(2-benzimidazolyl)butane
CID 200005
2,2'-(Propane-1,3-diyl)bis(1H-benzimidazole)
CID 242973
1-(1H-benzimidazol-2-ylmethyl)benzotriazole
CID 3822419
1,4-Bis(5-(2-imidazolinyl)-2-benzimidazolyl)butane
CID 456606
2,2'-(1,8-Octanediyl)bis(1H-benzimidazole)
CID 99350
3-(1H-benzimidazol-2-yl)-1-(1H-benzimidazol-2-ylmethyl)-5-phenyl-pyrrol-2-amine
CID 71450625
1-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-2-amine
CID 715184
1-N,4-N-bis(1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688882
2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole
CID 3006255

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine (CID 14407947) is 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine is c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)C3CCCCC3N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is ARTCMJVNDOTIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N10/c1-2-12-26-25(11-1)39-35(40-26)21-47(22-36-41-27-13-3-4-14-28(27)42-36)33-19-9-10-20-34(33)48(23-37-43-29-15-5-6-16-30(29)44-37)24-38-45-31-17-7-8-18-32(31)46-38/h1-8,11-18,33-34H,9-10,19-24H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine?
1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 634.79 g/mol, XLogP of 7.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 14407947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).