1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine

C54H39N3 — CID 142701393

IUPAC1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine
SMILESNc1ccc2c(c1)c1c(-c3ccccc3)c(N)c(-c3ccccc3)c(-c3ccccc3)c1c1c(-c3ccccc3)c(N)c(-c3ccccc3)c(-c3ccccc3)c21
InChIInChI=1S/C54H39N3/c55-40-31-32-41-42(33-40)50-47(38-27-15-5-16-28-38)53(56)46(37-25-13-4-14-26-37)44(35-21-9-2-10-22-35)51(50)52-48(39-29-17-6-18-30-39)54(57)45(36-23-11-3-12-24-36)43(49(41)52)34-19-7-1-8-20-34/h1-33H,55-57H2
InChIKeyUDVFIPDYBNSEJX-UHFFFAOYSA-N
MW729.93 g/mol
LogP13.89
Rot. Bonds6

About 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine

1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine (PubChem CID 142701393) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine.

Molecular Properties

Compound Name1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine
PubChem CID142701393
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine
SMILESNc1ccc2c(c1)c1c(-c3ccccc3)c(N)c(-c3ccccc3)c(-c3ccccc3)c1c1c(-c3ccccc3)c(N)c(-c3ccccc3)c(-c3ccccc3)c21
InChIInChI=1S/C54H39N3/c55-40-31-32-41-42(33-40)50-47(38-27-15-5-16-28-38)53(56)46(37-25-13-4-14-26-37)44(35-21-9-2-10-22-35)51(50)52-48(39-29-17-6-18-30-39)54(57)45(36-23-11-3-12-24-36)43(49(41)52)34-19-7-1-8-20-34/h1-33H,55-57H2
InChIKeyUDVFIPDYBNSEJX-UHFFFAOYSA-N
XLogP13.89
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 513.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine?
The IUPAC name of 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine (CID 142701393) is 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine.
What is the SMILES notation for 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine?
The canonical SMILES for 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine is Nc1ccc2c(c1)c1c(-c3ccccc3)c(N)c(-c3ccccc3)c(-c3ccccc3)c1c1c(-c3ccccc3)c(N)c(-c3ccccc3)c(-c3ccccc3)c21.
What is the InChIKey of 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine?
The InChIKey is UDVFIPDYBNSEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c55-40-31-32-41-42(33-40)50-47(38-27-15-5-16-28-38)53(56)46(37-25-13-4-14-26-37)44(35-21-9-2-10-22-35)51(50)52-48(39-29-17-6-18-30-39)54(57)45(36-23-11-3-12-24-36)43(49(41)52)34-19-7-1-8-20-34/h1-33H,55-57H2.
What are the key properties of 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine?
1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine has a molecular weight of 729.93 g/mol, XLogP of 13.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8-hexakis-phenyltriphenylene-2,6,11-triamine is sourced from PubChem (CID 142701393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).