1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide

C90H66N6O6 — CID 158754743

IUPAC1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide
SMILESO=C(c1cc(C(=O)N(c2ccccc2)c2ccccc2)cc(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1.O=C(c1ccc(C(=O)N(c2ccccc2)c2ccccc2)c(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/2C45H33N3O3/c49-43(46(37-19-7-1-8-20-37)38-21-9-2-10-22-38)34-31-35(44(50)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)33-36(32-34)45(51)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42;49-43(46(35-19-7-1-8-20-35)36-21-9-2-10-22-36)34-31-32-41(44(50)47(37-23-11-3-12-24-37)38-25-13-4-14-26-38)42(33-34)45(51)48(39-27-15-5-16-28-39)40-29-17-6-18-30-40/h2*1-33H
InChIKeyINXRHHHBORNDEX-UHFFFAOYSA-N
MW1327.55 g/mol
LogP21.24
Rot. Bonds18

About 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide

1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide (PubChem CID 158754743) has the molecular formula C90H66N6O6 and a molecular weight of 1327.55 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide
PubChem CID158754743
Molecular FormulaC90H66N6O6
Molecular Weight1327.55 g/mol
Exact Mass1326.50
IUPAC Name1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide
SMILESO=C(c1cc(C(=O)N(c2ccccc2)c2ccccc2)cc(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1.O=C(c1ccc(C(=O)N(c2ccccc2)c2ccccc2)c(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/2C45H33N3O3/c49-43(46(37-19-7-1-8-20-37)38-21-9-2-10-22-38)34-31-35(44(50)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)33-36(32-34)45(51)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42;49-43(46(35-19-7-1-8-20-35)36-21-9-2-10-22-36)34-31-32-41(44(50)47(37-23-11-3-12-24-37)38-25-13-4-14-26-38)42(33-34)45(51)48(39-27-15-5-16-28-39)40-29-17-6-18-30-40/h2*1-33H
InChIKeyINXRHHHBORNDEX-UHFFFAOYSA-N
XLogP21.24
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.55
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide (CID 158754743) is 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide is O=C(c1cc(C(=O)N(c2ccccc2)c2ccccc2)cc(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1.O=C(c1ccc(C(=O)N(c2ccccc2)c2ccccc2)c(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide?
The InChIKey is INXRHHHBORNDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H33N3O3/c49-43(46(37-19-7-1-8-20-37)38-21-9-2-10-22-38)34-31-35(44(50)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)33-36(32-34)45(51)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42;49-43(46(35-19-7-1-8-20-35)36-21-9-2-10-22-36)34-31-32-41(44(50)47(37-23-11-3-12-24-37)38-25-13-4-14-26-38)42(33-34)45(51)48(39-27-15-5-16-28-39)40-29-17-6-18-30-40/h2*1-33H.
What are the key properties of 1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide?
1-N,1-N,2-N,2-N,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide has a molecular weight of 1327.55 g/mol, XLogP of 21.24, 18 rotatable bonds, 0 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,4-N,4-N-hexakis-phenylbenzene-1,2,4-tricarboxamide;1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 158754743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).