1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine

C45H39N3 — CID 15004878

IUPAC1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
SMILESCc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)cc(N(c2ccccc2)c2ccccc2C)c1
InChIInChI=1S/C45H39N3/c1-34-19-13-16-28-43(34)46(37-22-7-4-8-23-37)40-31-41(47(38-24-9-5-10-25-38)44-29-17-14-20-35(44)2)33-42(32-40)48(39-26-11-6-12-27-39)45-30-18-15-21-36(45)3/h4-33H,1-3H3
InChIKeySEVCTNTUBXNNFW-UHFFFAOYSA-N
MW621.83 g/mol
LogP13.02
Rot. Bonds9

About 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine

1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine (PubChem CID 15004878) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
PubChem CID15004878
Molecular FormulaC45H39N3
Molecular Weight621.83 g/mol
Exact Mass621.31
IUPAC Name1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
SMILESCc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)cc(N(c2ccccc2)c2ccccc2C)c1
InChIInChI=1S/C45H39N3/c1-34-19-13-16-28-43(34)46(37-22-7-4-8-23-37)40-31-41(47(38-24-9-5-10-25-38)44-29-17-14-20-35(44)2)33-42(32-40)48(39-26-11-6-12-27-39)45-30-18-15-21-36(45)3/h4-33H,1-3H3
InChIKeySEVCTNTUBXNNFW-UHFFFAOYSA-N
XLogP13.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine (CID 15004878) is 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine is Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)cc(N(c2ccccc2)c2ccccc2C)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine?
The InChIKey is SEVCTNTUBXNNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3/c1-34-19-13-16-28-43(34)46(37-22-7-4-8-23-37)40-31-41(47(38-24-9-5-10-25-38)44-29-17-14-20-35(44)2)33-42(32-40)48(39-26-11-6-12-27-39)45-30-18-15-21-36(45)3/h4-33H,1-3H3.
What are the key properties of 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine?
1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine has a molecular weight of 621.83 g/mol, XLogP of 13.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 15004878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).