4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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

C45H30N4 — CID 167626743

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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 167626743) has the molecular formula C45H30N4 and a molecular weight of 653.93 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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: 167626743
• Molecular Formula: C45H30N4
• Molecular Weight: 653.93 g/mol
• Exact Mass: 653.42
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5c([2H])c([2H])c(-c6nc(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7n6)c([2H])c5[2H])c4c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N4/c1-29-12-11-13-31(28-29)44-34-16-5-8-19-37(34)46-45(47-44)30-22-24-33(25-23-30)49-39-21-10-7-18-36(39)43-41(49)27-26-40-42(43)35-17-6-9-20-38(35)48(40)32-14-3-2-4-15-32/h2-28H,1H3/i2D,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: YQYFZVSZTQKDGQ-IKOGEUEDSA-N
• XLogP: 11.47
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.93
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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 167626743) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5c([2H])c([2H])c(-c6nc(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7n6)c([2H])c5[2H])c4c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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 YQYFZVSZTQKDGQ-IKOGEUEDSA-N. The full InChI is InChI=1S/C45H30N4/c1-29-12-11-13-31(28-29)44-34-16-5-8-19-37(34)46-45(47-44)30-22-24-33(25-23-30)49-39-21-10-7-18-36(39)43-41(49)27-26-40-42(43)35-17-6-9-20-38(35)48(40)32-14-3-2-4-15-32/h2-28H,1H3/i2D,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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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 653.93 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-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 167626743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).