15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

C43H28N2 — CID 57378007

IUPAC15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESc1ccc(-c2nc3c(-c4ccccc4)c4c5ccccc5c5ccccc5c4c(-c4ccccc4)n3c2-c2ccccc2)cc1
InChIInChI=1S/C43H28N2/c1-5-17-29(18-6-1)37-38-35-27-15-13-25-33(35)34-26-14-16-28-36(34)39(38)41(31-21-9-3-10-22-31)45-42(32-23-11-4-12-24-32)40(44-43(37)45)30-19-7-2-8-20-30/h1-28H
InChIKeyPHVFLBZOCSLYAF-UHFFFAOYSA-N
MW572.71 g/mol
LogP11.46
Rot. Bonds4

About 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (PubChem CID 57378007) has the molecular formula C43H28N2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

Molecular Properties

Compound Name15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
PubChem CID57378007
Molecular FormulaC43H28N2
Molecular Weight572.71 g/mol
Exact Mass572.23
IUPAC Name15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESc1ccc(-c2nc3c(-c4ccccc4)c4c5ccccc5c5ccccc5c4c(-c4ccccc4)n3c2-c2ccccc2)cc1
InChIInChI=1S/C43H28N2/c1-5-17-29(18-6-1)37-38-35-27-15-13-25-33(35)34-26-14-16-28-36(34)39(38)41(31-21-9-3-10-22-31)45-42(32-23-11-4-12-24-32)40(44-43(37)45)30-19-7-2-8-20-30/h1-28H
InChIKeyPHVFLBZOCSLYAF-UHFFFAOYSA-N
XLogP11.46
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The IUPAC name of 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (CID 57378007) is 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.
What is the SMILES notation for 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The canonical SMILES for 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is c1ccc(-c2nc3c(-c4ccccc4)c4c5ccccc5c5ccccc5c4c(-c4ccccc4)n3c2-c2ccccc2)cc1.
What is the InChIKey of 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The InChIKey is PHVFLBZOCSLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2/c1-5-17-29(18-6-1)37-38-35-27-15-13-25-33(35)34-26-14-16-28-36(34)39(38)41(31-21-9-3-10-22-31)45-42(32-23-11-4-12-24-32)40(44-43(37)45)30-19-7-2-8-20-30/h1-28H.
What are the key properties of 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene has a molecular weight of 572.71 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17,18,21-tetraphenyl-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 57378007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).