1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea

C26H20N8O — CID 56668412

IUPAC1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
SMILESCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIInChI=1S/C26H20N8O/c1-33-16-21-23(31-33)29-25(30-26(35)27-20-10-6-3-7-11-20)34-24(21)28-22(32-34)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-16H,1H3,(H2,27,29,30,31,35)
InChIKeyHUMDDPHIXCVUQF-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.99
Rot. Bonds4

About 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea

1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea (PubChem CID 56668412) has the molecular formula C26H20N8O and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
PubChem CID56668412
Molecular FormulaC26H20N8O
Molecular Weight460.50 g/mol
Exact Mass460.18
IUPAC Name1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
SMILESCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIInChI=1S/C26H20N8O/c1-33-16-21-23(31-33)29-25(30-26(35)27-20-10-6-3-7-11-20)34-24(21)28-22(32-34)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-16H,1H3,(H2,27,29,30,31,35)
InChIKeyHUMDDPHIXCVUQF-UHFFFAOYSA-N
XLogP4.99
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea?
The IUPAC name of 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea (CID 56668412) is 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea?
The canonical SMILES for 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea is Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1.
What is the InChIKey of 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea?
The InChIKey is HUMDDPHIXCVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O/c1-33-16-21-23(31-33)29-25(30-26(35)27-20-10-6-3-7-11-20)34-24(21)28-22(32-34)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-16H,1H3,(H2,27,29,30,31,35).
What are the key properties of 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea?
1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea has a molecular weight of 460.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea is sourced from PubChem (CID 56668412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).