3-[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 118602172

IUPAC3-[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)nc3ccccc23)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,10D,11D
InChIKeyMNMAJCREHKKEHS-PDNVFQDQSA-N
MW538.71 g/mol
LogP9.98
Rot. Bonds2

About 3-[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-[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 118602172) has the molecular formula C34H19N3S2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-[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-[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 CID118602172
Molecular FormulaC34H19N3S2
Molecular Weight538.71 g/mol
Exact Mass538.13
IUPAC Name3-[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)nc3ccccc23)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,10D,11D
InChIKeyMNMAJCREHKKEHS-PDNVFQDQSA-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 ≤ 500538.71
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[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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Related Compounds

23-[4-(2,3,5,6-tetradeuterio-4-phenylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545763
3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole
CID 90129250
3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
22-phenyl-3-(4-phenylquinazolin-2-yl)-14-thia-3,22-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602444
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610266
3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602417
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905624
23-(4-dibenzothiophen-4-ylquinazolin-2-yl)-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545746
9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
CID 129127960
24-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 152931087

Frequently Asked Questions

What is the IUPAC name of 3-[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-[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 118602172) is 3-[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-[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-[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)nc3ccccc23)c([2H])c1[2H].
What is the InChIKey of 3-[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-PDNVFQDQSA-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,10D,11D.
What are the key properties of 3-[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-[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 538.71 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-[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 118602172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).