6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole

C21H20N6 — CID 139726173

IUPAC6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole
SMILESc1nc2ccc(-c3nc4ccc(C5=N[C@@H]6CCCC[C@H]6N5)cc4[nH]3)cc2[nH]1
InChIInChI=1S/C21H20N6/c1-2-4-16-15(3-1)24-20(25-16)13-6-8-17-19(10-13)27-21(26-17)12-5-7-14-18(9-12)23-11-22-14/h5-11,15-16H,1-4H2,(H,22,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1
InChIKeyXDVRHSZFTOJGCO-HZPDHXFCSA-N
MW356.43 g/mol
LogP3.77
Rot. Bonds2

About 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole

6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole (PubChem CID 139726173) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole
PubChem CID139726173
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole
SMILESc1nc2ccc(-c3nc4ccc(C5=N[C@@H]6CCCC[C@H]6N5)cc4[nH]3)cc2[nH]1
InChIInChI=1S/C21H20N6/c1-2-4-16-15(3-1)24-20(25-16)13-6-8-17-19(10-13)27-21(26-17)12-5-7-14-18(9-12)23-11-22-14/h5-11,15-16H,1-4H2,(H,22,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1
InChIKeyXDVRHSZFTOJGCO-HZPDHXFCSA-N
XLogP3.77
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole with MolForge

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Related Compounds

6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole
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6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole
CID 135480771
2-(1H-benzimidazol-2-yl)-6-(3H-benzimidazol-5-yl)-1H-benzimidazole
CID 11508555
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6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-[4-[6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-1H-indol-3-yl]phenyl]-1H-benzimidazole
CID 71516957
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CID 126589483
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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole?
The IUPAC name of 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole (CID 139726173) is 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole.
What is the SMILES notation for 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole?
The canonical SMILES for 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole is c1nc2ccc(-c3nc4ccc(C5=N[C@@H]6CCCC[C@H]6N5)cc4[nH]3)cc2[nH]1.
What is the InChIKey of 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole?
The InChIKey is XDVRHSZFTOJGCO-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H20N6/c1-2-4-16-15(3-1)24-20(25-16)13-6-8-17-19(10-13)27-21(26-17)12-5-7-14-18(9-12)23-11-22-14/h5-11,15-16H,1-4H2,(H,22,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1.
What are the key properties of 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole?
6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole has a molecular weight of 356.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole is sourced from PubChem (CID 139726173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).