4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C48H30N2 — CID 170543966

About 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 170543966) has the molecular formula C48H30N2 and a molecular weight of 644.84 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 170543966
• Molecular Formula: C48H30N2
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.30
• IUPAC Name: 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [2H]c1ccc(-c2ccc(-n3c4c([2H])c([2H])c([2H])cc4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5c([2H])c([2H])c43)cc2)cc1
• InChI: InChI=1S/C48H30N2/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)49-43-20-10-8-18-40(43)47-45(49)28-29-46-48(47)41-19-9-11-21-44(41)50(46)34-26-27-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)42(39)30-34/h1-30H/i1D,8D,9D,10D,11D,19D,20D,21D,28D,29D
• InChIKey: KIDUVLSPQGAYTM-QDARYEQCSA-N
• XLogP: 13.01
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 170543966) is 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [2H]c1ccc(-c2ccc(-n3c4c([2H])c([2H])c([2H])cc4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5c([2H])c([2H])c43)cc2)cc1.

What is the InChIKey of 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is KIDUVLSPQGAYTM-QDARYEQCSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)49-43-20-10-8-18-40(43)47-45(49)28-29-46-48(47)41-19-9-11-21-44(41)50(46)34-26-27-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)42(39)30-34/h1-30H/i1D,8D,9D,10D,11D,19D,20D,21D,28D,29D.

What are the key properties of 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 644.84 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 170543966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).