22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C36H21N3S — CID 122466175

IUPAC22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C36H21N3S/c1-2-10-22(11-3-1)34-27-14-4-7-15-30(27)37-36(38-34)39-31-16-8-5-12-24(31)29-20-23-18-19-26-25-13-6-9-17-33(25)40-35(26)28(23)21-32(29)39/h1-21H
InChIKeyZHWUWTQYFULRLG-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.91
Rot. Bonds2

About 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 122466175) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID122466175
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C36H21N3S/c1-2-10-22(11-3-1)34-27-14-4-7-15-30(27)37-36(38-34)39-31-16-8-5-12-24(31)29-20-23-18-19-26-25-13-6-9-17-33(25)40-35(26)28(23)21-32(29)39/h1-21H
InChIKeyZHWUWTQYFULRLG-UHFFFAOYSA-N
XLogP9.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
19-phenyl-17-(3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 126621776
19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
CID 159696399
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
22-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621708
7-carbazol-9-yl-5-(4-dibenzothiophen-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 146375444
2-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole;3-(9-phenylcarbazol-3-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 159438708
22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 140918007
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
16-[4-(4-naphthalen-1-ylphenyl)-[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 140905674
15-phenyl-28-(4-phenylquinazolin-2-yl)-10,18-dithia-28-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19,21(29),22,24,26,30-tetradecaene
CID 162425336
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250

Frequently Asked Questions

What is the IUPAC name of 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 122466175) is 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3ccccc23)cc1.
What is the InChIKey of 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is ZHWUWTQYFULRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-2-10-22(11-3-1)34-27-14-4-7-15-30(27)37-36(38-34)39-31-16-8-5-12-24(31)29-20-23-18-19-26-25-13-6-9-17-33(25)40-35(26)28(23)21-32(29)39/h1-21H.
What are the key properties of 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 527.65 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 122466175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).