1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine

C42H33N3 — CID 15004877

IUPAC1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine
SMILESc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C42H33N3/c1-7-19-34(20-8-1)43(35-21-9-2-10-22-35)40-31-41(44(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-42(32-40)45(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H
InChIKeyDPFGGYIWNDCEJM-UHFFFAOYSA-N
MW579.75 g/mol
LogP12.10
Rot. Bonds9

About 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine

1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine (PubChem CID 15004877) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine
PubChem CID15004877
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine
SMILESc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C42H33N3/c1-7-19-34(20-8-1)43(35-21-9-2-10-22-35)40-31-41(44(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-42(32-40)45(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H
InChIKeyDPFGGYIWNDCEJM-UHFFFAOYSA-N
XLogP12.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine (CID 15004877) is 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine is c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine?
The InChIKey is DPFGGYIWNDCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-7-19-34(20-8-1)43(35-21-9-2-10-22-35)40-31-41(44(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-42(32-40)45(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H.
What are the key properties of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine?
1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine has a molecular weight of 579.75 g/mol, XLogP of 12.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine is sourced from PubChem (CID 15004877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).