3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene

C90H62N4 — CID 158826994

About 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene

3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene (PubChem CID 158826994) has the molecular formula C90H62N4 and a molecular weight of 1199.51 g/mol. Its IUPAC name is 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene
• PubChem CID: 158826994
• Molecular Formula: C90H62N4
• Molecular Weight: 1199.51 g/mol
• Exact Mass: 1198.50
• IUPAC Name: 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene
• SMILES: C1=Cc2cccc3cc4c(c(c23)C1)N(c1ccccc1)c1cc(-c2ccccc2)ccc1N4c1ccc(-c2cccc3ccccc23)cc1.C1=Cc2cccc3cc4c(c(c23)C1)N(c1ccccc1)c1cc(-c2ccccc2)ccc1N4c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C47H32N2.C43H30N2/c1-3-12-32(13-4-1)36-26-29-43-44(30-36)49(38-19-5-2-6-20-38)47-42-23-11-17-35-16-9-18-37(46(35)42)31-45(47)48(43)39-27-24-34(25-28-39)41-22-10-15-33-14-7-8-21-40(33)41;1-4-12-30(13-5-1)32-22-25-37(26-23-32)44-39-27-24-34(31-14-6-2-7-15-31)28-40(39)45(36-19-8-3-9-20-36)43-38-21-11-17-33-16-10-18-35(42(33)38)29-41(43)44/h1-22,24-31H,23H2;1-20,22-29H,21H2
• InChIKey: IWORIMNDDVEHOY-UHFFFAOYSA-N
• XLogP: 25.15
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.51
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene?

The IUPAC name of 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene (CID 158826994) is 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene.

What is the SMILES notation for 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene?

The canonical SMILES for 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene is C1=Cc2cccc3cc4c(c(c23)C1)N(c1ccccc1)c1cc(-c2ccccc2)ccc1N4c1ccc(-c2cccc3ccccc23)cc1.C1=Cc2cccc3cc4c(c(c23)C1)N(c1ccccc1)c1cc(-c2ccccc2)ccc1N4c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene?

The InChIKey is IWORIMNDDVEHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2.C43H30N2/c1-3-12-32(13-4-1)36-26-29-43-44(30-36)49(38-19-5-2-6-20-38)47-42-23-11-17-35-16-9-18-37(46(35)42)31-45(47)48(43)39-27-24-34(25-28-39)41-22-10-15-33-14-7-8-21-40(33)41;1-4-12-30(13-5-1)32-22-25-37(26-23-32)44-39-27-24-34(31-14-6-2-7-15-31)28-40(39)45(36-19-8-3-9-20-36)43-38-21-11-17-33-16-10-18-35(42(33)38)29-41(43)44/h1-22,24-31H,23H2;1-20,22-29H,21H2.

What are the key properties of 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene?

3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene has a molecular weight of 1199.51 g/mol, XLogP of 25.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diphenyl-10-(4-phenylphenyl)-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene;10-(4-naphthalen-1-ylphenyl)-3,6-diphenyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaene is sourced from PubChem (CID 158826994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).