3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C34H19N3S2 — CID 118602161

IUPAC3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C34H19N3S2/c1-2-10-20(11-3-1)29-23-13-4-7-15-26(23)35-34(36-29)37-27-16-8-5-12-21(27)22-18-19-25-31(30(22)37)39-32-24-14-6-9-17-28(24)38-33(25)32/h1-19H/i1D,2D,3D,4D,7D,10D,11D,13D,15D
InChIKeyMNMAJCREHKKEHS-OJJJYCQISA-N
MW542.74 g/mol
LogP9.98
Rot. Bonds2

About 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 118602161) has the molecular formula C34H19N3S2 and a molecular weight of 542.74 g/mol. Its IUPAC name is 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID118602161
Molecular FormulaC34H19N3S2
Molecular Weight542.74 g/mol
Exact Mass542.16
IUPAC Name3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C34H19N3S2/c1-2-10-20(11-3-1)29-23-13-4-7-15-26(23)35-34(36-29)37-27-16-8-5-12-21(27)22-18-19-25-31(30(22)37)39-32-24-14-6-9-17-28(24)38-33(25)32/h1-19H/i1D,2D,3D,4D,7D,10D,11D,13D,15D
InChIKeyMNMAJCREHKKEHS-OJJJYCQISA-N
XLogP9.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 118602161) is 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is MNMAJCREHKKEHS-OJJJYCQISA-N. The full InChI is InChI=1S/C34H19N3S2/c1-2-10-20(11-3-1)29-23-13-4-7-15-26(23)35-34(36-29)37-27-16-8-5-12-21(27)22-18-19-25-31(30(22)37)39-32-24-14-6-9-17-28(24)38-33(25)32/h1-19H/i1D,2D,3D,4D,7D,10D,11D,13D,15D.
What are the key properties of 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 542.74 g/mol, XLogP of 9.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).