4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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

C43H27N3 — CID 167681968

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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 167681968) has the molecular formula C43H27N3 and a molecular weight of 608.85 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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: 167681968
• Molecular Formula: C43H27N3
• Molecular Weight: 608.85 g/mol
• Exact Mass: 608.36
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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]c1cc([2H])c2c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c6c([2H])c([2H])c54)c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(c2c1[2H])c34
• InChI: InChI=1S/C43H27N3/c1-26-11-10-12-27(23-26)44-37-19-8-4-15-31(37)41-39(44)21-22-40-42(41)32-16-5-9-20-38(32)45(40)28-24-33-29-13-2-6-17-35(29)46-36-18-7-3-14-30(36)34(25-28)43(33)46/h2-25H,1H3/i2D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: HDPCNQZBLRMXLK-CGXJCKSASA-N
• XLogP: 11.34
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.85
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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 167681968) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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]c1cc([2H])c2c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c6c([2H])c([2H])c54)c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(c2c1[2H])c34.

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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 HDPCNQZBLRMXLK-CGXJCKSASA-N. The full InChI is InChI=1S/C43H27N3/c1-26-11-10-12-27(23-26)44-37-19-8-4-15-31(37)41-39(44)21-22-40-42(41)32-16-5-9-20-38(32)45(40)28-24-33-29-13-2-6-17-35(29)46-36-18-7-3-14-30(36)34(25-28)43(33)46/h2-25H,1H3/i2D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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 608.85 g/mol, XLogP of 11.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-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 167681968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).