5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole

C42H25N3 — CID 139362303

IUPAC5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1nnc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12
InChIInChI=1S/C42H25N3/c1-2-12-27-25-40-38(23-26(27)11-1)34-17-9-10-20-39(34)45(40)42-36-19-8-7-18-35(36)41(43-44-42)28-21-22-33-31-15-4-3-13-29(31)30-14-5-6-16-32(30)37(33)24-28/h1-25H
InChIKeyLKPUXRMBPBHFML-UHFFFAOYSA-N
MW571.68 g/mol
LogP11.01
Rot. Bonds2

About 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole

5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole (PubChem CID 139362303) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole.

Molecular Properties

Compound Name5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole
PubChem CID139362303
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1nnc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12
InChIInChI=1S/C42H25N3/c1-2-12-27-25-40-38(23-26(27)11-1)34-17-9-10-20-39(34)45(40)42-36-19-8-7-18-35(36)41(43-44-42)28-21-22-33-31-15-4-3-13-29(31)30-14-5-6-16-32(30)37(33)24-28/h1-25H
InChIKeyLKPUXRMBPBHFML-UHFFFAOYSA-N
XLogP11.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole?
The IUPAC name of 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole (CID 139362303) is 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole.
What is the SMILES notation for 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole?
The canonical SMILES for 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nnc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12.
What is the InChIKey of 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole?
The InChIKey is LKPUXRMBPBHFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-2-12-27-25-40-38(23-26(27)11-1)34-17-9-10-20-39(34)45(40)42-36-19-8-7-18-35(36)41(43-44-42)28-21-22-33-31-15-4-3-13-29(31)30-14-5-6-16-32(30)37(33)24-28/h1-25H.
What are the key properties of 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole?
5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole has a molecular weight of 571.68 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-triphenylen-2-ylphthalazin-1-yl)benzo[b]carbazole is sourced from PubChem (CID 139362303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).