28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene

C39H24N2 — CID 139093324

IUPAC28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene
SMILESc1ccc(-c2c(-c3ccccc3)n3c(nc4c5ccccc5c5ccccc5c43)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C39H24N2/c1-3-13-25(14-4-1)35-33-23-27-17-7-8-18-28(27)24-34(33)39-40-36-31-21-11-9-19-29(31)30-20-10-12-22-32(30)38(36)41(39)37(35)26-15-5-2-6-16-26/h1-24H
InChIKeyQLKYFBFKDPBZKS-UHFFFAOYSA-N
MW520.64 g/mol
LogP10.43
Rot. Bonds2

About 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene

28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene (PubChem CID 139093324) has the molecular formula C39H24N2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene
PubChem CID139093324
Molecular FormulaC39H24N2
Molecular Weight520.64 g/mol
Exact Mass520.19
IUPAC Name28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene
SMILESc1ccc(-c2c(-c3ccccc3)n3c(nc4c5ccccc5c5ccccc5c43)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C39H24N2/c1-3-13-25(14-4-1)35-33-23-27-17-7-8-18-28(27)24-34(33)39-40-36-31-21-11-9-19-29(31)30-20-10-12-22-32(30)38(36)41(39)37(35)26-15-5-2-6-16-26/h1-24H
InChIKeyQLKYFBFKDPBZKS-UHFFFAOYSA-N
XLogP10.43
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene (CID 139093324) is 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene is c1ccc(-c2c(-c3ccccc3)n3c(nc4c5ccccc5c5ccccc5c43)c3cc4ccccc4cc23)cc1.
What is the InChIKey of 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene?
The InChIKey is QLKYFBFKDPBZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2/c1-3-13-25(14-4-1)35-33-23-27-17-7-8-18-28(27)24-34(33)39-40-36-31-21-11-9-19-29(31)30-20-10-12-22-32(30)38(36)41(39)37(35)26-15-5-2-6-16-26/h1-24H.
What are the key properties of 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene?
28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene has a molecular weight of 520.64 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28,29-diphenyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 139093324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).