N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine

C49H37N — CID 89083504

IUPACN-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1c(c3c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)C=CCC1
InChIInChI=1S/C49H37N/c1-34-18-14-17-29-46(34)50(38-25-12-5-13-26-38)39-30-31-42-45(32-39)40-27-15-16-28-41(40)48-44(36-21-8-3-9-22-36)33-43(35-19-6-2-7-20-35)47(49(42)48)37-23-10-4-11-24-37/h2-14,16-26,28-33H,15,27H2,1H3
InChIKeySCIZAXTUYJVUDJ-UHFFFAOYSA-N
MW639.84 g/mol
LogP13.73
Rot. Bonds6

About N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine

N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine (PubChem CID 89083504) has the molecular formula C49H37N and a molecular weight of 639.84 g/mol. Its IUPAC name is N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine
PubChem CID89083504
Molecular FormulaC49H37N
Molecular Weight639.84 g/mol
Exact Mass639.29
IUPAC NameN-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1c(c3c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)C=CCC1
InChIInChI=1S/C49H37N/c1-34-18-14-17-29-46(34)50(38-25-12-5-13-26-38)39-30-31-42-45(32-39)40-27-15-16-28-41(40)48-44(36-21-8-3-9-22-36)33-43(35-19-6-2-7-20-35)47(49(42)48)37-23-10-4-11-24-37/h2-14,16-26,28-33H,15,27H2,1H3
InChIKeySCIZAXTUYJVUDJ-UHFFFAOYSA-N
XLogP13.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine?
The IUPAC name of N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine (CID 89083504) is N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine.
What is the SMILES notation for N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine?
The canonical SMILES for N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine is Cc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1c(c3c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)C=CCC1.
What is the InChIKey of N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine?
The InChIKey is SCIZAXTUYJVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N/c1-34-18-14-17-29-46(34)50(38-25-12-5-13-26-38)39-30-31-42-45(32-39)40-27-15-16-28-41(40)48-44(36-21-8-3-9-22-36)33-43(35-19-6-2-7-20-35)47(49(42)48)37-23-10-4-11-24-37/h2-14,16-26,28-33H,15,27H2,1H3.
What are the key properties of N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine?
N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine has a molecular weight of 639.84 g/mol, XLogP of 13.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine is sourced from PubChem (CID 89083504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).