2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine

C40H36N10 — CID 54575003

IUPAC2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine
SMILESNC(Cc1nc2ccccc2[nH]1)(Cc1nc2ccccc2[nH]1)c1cccc(C(N)(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C40H36N10/c41-39(21-35-43-27-12-1-2-13-28(27)44-35,22-36-45-29-14-3-4-15-30(29)46-36)25-10-9-11-26(20-25)40(42,23-37-47-31-16-5-6-17-32(31)48-37)24-38-49-33-18-7-8-19-34(33)50-38/h1-20H,21-24,41-42H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyZZYRGSVHJXNFRB-UHFFFAOYSA-N
MW656.80 g/mol
LogP6.47
Rot. Bonds10

About 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine

2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine (PubChem CID 54575003) has the molecular formula C40H36N10 and a molecular weight of 656.80 g/mol. Its IUPAC name is 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine.

Molecular Properties

Compound Name2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine
PubChem CID54575003
Molecular FormulaC40H36N10
Molecular Weight656.80 g/mol
Exact Mass656.31
IUPAC Name2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine
SMILESNC(Cc1nc2ccccc2[nH]1)(Cc1nc2ccccc2[nH]1)c1cccc(C(N)(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C40H36N10/c41-39(21-35-43-27-12-1-2-13-28(27)44-35,22-36-45-29-14-3-4-15-30(29)46-36)25-10-9-11-26(20-25)40(42,23-37-47-31-16-5-6-17-32(31)48-37)24-38-49-33-18-7-8-19-34(33)50-38/h1-20H,21-24,41-42H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyZZYRGSVHJXNFRB-UHFFFAOYSA-N
XLogP6.47
TPSA166.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine?
The IUPAC name of 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine (CID 54575003) is 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine.
What is the SMILES notation for 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine?
The canonical SMILES for 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine is NC(Cc1nc2ccccc2[nH]1)(Cc1nc2ccccc2[nH]1)c1cccc(C(N)(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine?
The InChIKey is ZZYRGSVHJXNFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N10/c41-39(21-35-43-27-12-1-2-13-28(27)44-35,22-36-45-29-14-3-4-15-30(29)46-36)25-10-9-11-26(20-25)40(42,23-37-47-31-16-5-6-17-32(31)48-37)24-38-49-33-18-7-8-19-34(33)50-38/h1-20H,21-24,41-42H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine?
2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine has a molecular weight of 656.80 g/mol, XLogP of 6.47, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine is sourced from PubChem (CID 54575003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).