9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C33H20N2 — CID 89309386

IUPAC9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
SMILES[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C3C=CC4=CC5=C(C6=C4C3=C(C=C2)C=C6)C7=C(N5C8=C(C(=C(C(=C8[2H])[2H])[2H])[2H])[2H])C=CC=N7)[2H])[2H]
InChIInChI=1S/C33H20N2/c1-3-8-21(9-4-1)25-16-13-22-14-18-27-31-23(15-17-26(25)30(22)31)20-29-32(27)33-28(12-7-19-34-33)35(29)24-10-5-2-6-11-24/h1-20H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D
InChIKeySRCMIAGIZGVWDV-RYDBCNKQSA-N
MW454.60 g/mol
LogP8.80
Rot. Bonds2

About 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 89309386) has the molecular formula C33H20N2 and a molecular weight of 454.60 g/mol. Its IUPAC name is 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
PubChem CID89309386
Molecular FormulaC33H20N2
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC Name9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
SMILES[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C3C=CC4=CC5=C(C6=C4C3=C(C=C2)C=C6)C7=C(N5C8=C(C(=C(C(=C8[2H])[2H])[2H])[2H])[2H])C=CC=N7)[2H])[2H]
InChIInChI=1S/C33H20N2/c1-3-8-21(9-4-1)25-16-13-22-14-18-27-31-23(15-17-26(25)30(22)31)20-29-32(27)33-28(12-7-19-34-33)35(29)24-10-5-2-6-11-24/h1-20H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D
InChIKeySRCMIAGIZGVWDV-RYDBCNKQSA-N
XLogP8.80
TPSA17.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity752

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
The IUPAC name of 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 89309386) is 9,16-bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
The canonical SMILES for 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C3C=CC4=CC5=C(C6=C4C3=C(C=C2)C=C6)C7=C(N5C8=C(C(=C(C(=C8[2H])[2H])[2H])[2H])[2H])C=CC=N7)[2H])[2H].
What is the InChIKey of 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
The InChIKey is SRCMIAGIZGVWDV-RYDBCNKQSA-N. The full InChI is InChI=1S/C33H20N2/c1-3-8-21(9-4-1)25-16-13-22-14-18-27-31-23(15-17-26(25)30(22)31)20-29-32(27)33-28(12-7-19-34-33)35(29)24-10-5-2-6-11-24/h1-20H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D.
What are the key properties of 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 454.60 g/mol, XLogP of 8.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-Bis(2,3,4,5,6-pentadeuteriophenyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 89309386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).