1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole

C43H36N8 — CID 44511354

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole
SMILESc1ccc(Cn2cc(Cn3cc(C(c4ccccc4)c4cn(Cc5cn(Cc6ccccc6)nn5)c5ccccc45)c4ccccc43)nn2)cc1
InChIInChI=1S/C43H36N8/c1-4-14-32(15-5-1)24-50-28-35(44-46-50)26-48-30-39(37-20-10-12-22-41(37)48)43(34-18-8-3-9-19-34)40-31-49(42-23-13-11-21-38(40)42)27-36-29-51(47-45-36)25-33-16-6-2-7-17-33/h1-23,28-31,43H,24-27H2
InChIKeyIHKLWVGFOYFYQF-UHFFFAOYSA-N
MW664.82 g/mol
LogP8.15
Rot. Bonds11

About 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole

1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole (PubChem CID 44511354) has the molecular formula C43H36N8 and a molecular weight of 664.82 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole
PubChem CID44511354
Molecular FormulaC43H36N8
Molecular Weight664.82 g/mol
Exact Mass664.31
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole
SMILESc1ccc(Cn2cc(Cn3cc(C(c4ccccc4)c4cn(Cc5cn(Cc6ccccc6)nn5)c5ccccc45)c4ccccc43)nn2)cc1
InChIInChI=1S/C43H36N8/c1-4-14-32(15-5-1)24-50-28-35(44-46-50)26-48-30-39(37-20-10-12-22-41(37)48)43(34-18-8-3-9-19-34)40-31-49(42-23-13-11-21-38(40)42)27-36-29-51(47-45-36)25-33-16-6-2-7-17-33/h1-23,28-31,43H,24-27H2
InChIKeyIHKLWVGFOYFYQF-UHFFFAOYSA-N
XLogP8.15
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole (CID 44511354) is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole is c1ccc(Cn2cc(Cn3cc(C(c4ccccc4)c4cn(Cc5cn(Cc6ccccc6)nn5)c5ccccc45)c4ccccc43)nn2)cc1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole?
The InChIKey is IHKLWVGFOYFYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N8/c1-4-14-32(15-5-1)24-50-28-35(44-46-50)26-48-30-39(37-20-10-12-22-41(37)48)43(34-18-8-3-9-19-34)40-31-49(42-23-13-11-21-38(40)42)27-36-29-51(47-45-36)25-33-16-6-2-7-17-33/h1-23,28-31,43H,24-27H2.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole?
1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole has a molecular weight of 664.82 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole is sourced from PubChem (CID 44511354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).