9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C62H38N4 — CID 89308902

About 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 89308902) has the molecular formula C62H38N4 and a molecular weight of 839.01 g/mol. Its IUPAC name is 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• PubChem CID: 89308902
• Molecular Formula: C62H38N4
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.31
• IUPAC Name: 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• SMILES: c1ccc(-c2ccc(-n3c4cnccc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ccncc3n7-c3ccc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C62H38N4/c1-5-13-39(14-6-1)43-23-27-53(51(33-43)41-17-9-3-10-18-41)65-55-35-45-21-26-50-60-46(22-25-49(59(45)60)61(55)47-29-31-63-37-57(47)65)36-56-62(50)48-30-32-64-38-58(48)66(56)54-28-24-44(40-15-7-2-8-16-40)34-52(54)42-19-11-4-12-20-42/h1-38H
• InChIKey: OEWIMMUIXMIYES-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The IUPAC name of 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 89308902) is 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

What is the SMILES notation for 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The canonical SMILES for 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is c1ccc(-c2ccc(-n3c4cnccc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ccncc3n7-c3ccc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The InChIKey is OEWIMMUIXMIYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4/c1-5-13-39(14-6-1)43-23-27-53(51(33-43)41-17-9-3-10-18-41)65-55-35-45-21-26-50-60-46(22-25-49(59(45)60)61(55)47-29-31-63-37-57(47)65)36-56-62(50)48-30-32-64-38-58(48)66(56)54-28-24-44(40-15-7-2-8-16-40)34-52(54)42-19-11-4-12-20-42/h1-38H.

What are the key properties of 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 839.01 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(2,4-diphenylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 89308902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).