14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione

C76H40N4O4 — CID 139089144

IUPAC14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione
SMILESO=c1c2ccccc2c2nc3cc4c(-c5ccccc5)c5c(=O)c6ccccc6c5nc4cc3c(-c3ccccc3)c12.O=c1c2ccccc2c2nc3cc4c(-c5ccccc5)c5c(=O)c6ccccc6c5nc4cc3c(-c3ccccc3)c12
InChIInChI=1S/2C38H20N2O2/c2*41-37-25-17-9-7-15-23(25)35-33(37)31(21-11-3-1-4-12-21)27-19-30-28(20-29(27)39-35)32(22-13-5-2-6-14-22)34-36(40-30)24-16-8-10-18-26(24)38(34)42/h2*1-20H
InChIKeyDVIWVPPTNURULU-UHFFFAOYSA-N
MW1073.18 g/mol
LogP16.65
Rot. Bonds4

About 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione

14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione (PubChem CID 139089144) has the molecular formula C76H40N4O4 and a molecular weight of 1073.18 g/mol. Its IUPAC name is 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione.

Molecular Properties

Compound Name14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione
PubChem CID139089144
Molecular FormulaC76H40N4O4
Molecular Weight1073.18 g/mol
Exact Mass1072.30
IUPAC Name14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione
SMILESO=c1c2ccccc2c2nc3cc4c(-c5ccccc5)c5c(=O)c6ccccc6c5nc4cc3c(-c3ccccc3)c12.O=c1c2ccccc2c2nc3cc4c(-c5ccccc5)c5c(=O)c6ccccc6c5nc4cc3c(-c3ccccc3)c12
InChIInChI=1S/2C38H20N2O2/c2*41-37-25-17-9-7-15-23(25)35-33(37)31(21-11-3-1-4-12-21)27-19-30-28(20-29(27)39-35)32(22-13-5-2-6-14-22)34-36(40-30)24-16-8-10-18-26(24)38(34)42/h2*1-20H
InChIKeyDVIWVPPTNURULU-UHFFFAOYSA-N
XLogP16.65
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.18
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione 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 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione?
The IUPAC name of 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione (CID 139089144) is 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione.
What is the SMILES notation for 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione?
The canonical SMILES for 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione is O=c1c2ccccc2c2nc3cc4c(-c5ccccc5)c5c(=O)c6ccccc6c5nc4cc3c(-c3ccccc3)c12.O=c1c2ccccc2c2nc3cc4c(-c5ccccc5)c5c(=O)c6ccccc6c5nc4cc3c(-c3ccccc3)c12.
What is the InChIKey of 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione?
The InChIKey is DVIWVPPTNURULU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H20N2O2/c2*41-37-25-17-9-7-15-23(25)35-33(37)31(21-11-3-1-4-12-21)27-19-30-28(20-29(27)39-35)32(22-13-5-2-6-14-22)34-36(40-30)24-16-8-10-18-26(24)38(34)42/h2*1-20H.
What are the key properties of 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione?
14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione has a molecular weight of 1073.18 g/mol, XLogP of 16.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,28-diphenyl-4,18-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene-12,26-dione is sourced from PubChem (CID 139089144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).