3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

C42H24N4 — CID 167625703

About 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (PubChem CID 167625703) has the molecular formula C42H24N4 and a molecular weight of 608.83 g/mol. Its IUPAC name is 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
• PubChem CID: 167625703
• Molecular Formula: C42H24N4
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.35
• IUPAC Name: 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8n(c8c([2H])c([2H])c([2H])c3c8c54)c67)nc3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C42H24N4/c1-2-12-26(13-3-1)39-32-24-23-25-11-4-5-14-27(25)40(32)44-42(43-39)46-34-20-9-16-29-31-18-8-17-30-28-15-6-7-19-33(28)45(41(30)31)35-21-10-22-36(46)38(35)37(29)34/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: DDAJMIRGMGDYKZ-ZGGARASKSA-N
• XLogP: 10.70
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The IUPAC name of 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (CID 167625703) is 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8n(c8c([2H])c([2H])c([2H])c3c8c54)c67)nc3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The InChIKey is DDAJMIRGMGDYKZ-ZGGARASKSA-N. The full InChI is InChI=1S/C42H24N4/c1-2-12-26(13-3-1)39-32-24-23-25-11-4-5-14-27(25)40(32)44-42(43-39)46-34-20-9-16-29-31-18-8-17-30-28-15-6-7-19-33(28)45(41(30)31)35-21-10-22-36(46)38(35)37(29)34/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

What are the key properties of 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene has a molecular weight of 608.83 g/mol, XLogP of 10.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 167625703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).