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

C45H30N4 — CID 164974654

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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 164974654) 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-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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: 164974654
• 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-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5nc(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c(C)c([2H])c7[2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6n5)c4c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N4/c1-29-19-21-30(22-20-29)31-23-25-32(26-24-31)44-34-13-5-8-16-37(34)46-45(47-44)49-39-18-10-7-15-36(39)43-41(49)28-27-40-42(43)35-14-6-9-17-38(35)48(40)33-11-3-2-4-12-33/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: XAMZPDMDEYPPAA-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-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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 164974654) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5nc(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c(C)c([2H])c7[2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6n5)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-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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 XAMZPDMDEYPPAA-IKOGEUEDSA-N. The full InChI is InChI=1S/C45H30N4/c1-29-19-21-30(22-20-29)31-23-25-32(26-24-31)44-34-13-5-8-16-37(34)46-45(47-44)49-39-18-10-7-15-36(39)43-41(49)28-27-40-42(43)35-14-6-9-17-38(35)48(40)33-11-3-2-4-12-33/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-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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 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-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-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 164974654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).