4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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

C46H28N2 — CID 172545489

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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

4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 172545489) has the molecular formula C46H28N2 and a molecular weight of 636.91 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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: 172545489
• Molecular Formula: C46H28N2
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.40
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6c([2H])c([2H])c7c(c6[2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c67)c5c([2H])c([2H])c43)c([2H])c([2H])c12
• InChI: InChI=1S/C46H28N2/c1-3-11-35-29(9-1)17-19-31-27-33(21-23-37(31)35)47-41-15-7-5-13-39(41)45-43(47)25-26-44-46(45)40-14-6-8-16-42(40)48(44)34-22-24-38-32(28-34)20-18-30-10-2-4-12-36(30)38/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: VPWIVSAEXMZYMR-XLKZZZAPSA-N
• XLogP: 12.49
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	12.49
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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 172545489) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6c([2H])c([2H])c7c(c6[2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c67)c5c([2H])c([2H])c43)c([2H])c([2H])c12.

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 VPWIVSAEXMZYMR-XLKZZZAPSA-N. The full InChI is InChI=1S/C46H28N2/c1-3-11-35-29(9-1)17-19-31-27-33(21-23-37(31)35)47-41-15-7-5-13-39(41)45-43(47)25-26-44-46(45)40-14-6-8-16-42(40)48(44)34-22-24-38-32(28-34)20-18-30-10-2-4-12-36(30)38/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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?

4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 636.91 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9,14-bis(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-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 172545489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).