24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene

C36H23N3S — CID 146658886

IUPAC24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene
SMILESc1ccc(-c2nc(-n3c4cc5c(cc4c4cc6sc7cc8c(cc7c6cc43)CC8)CC5)nc3ccccc23)cc1
InChIInChI=1S/C36H23N3S/c1-2-6-20(7-3-1)35-25-8-4-5-9-30(25)37-36(38-35)39-31-16-23-12-10-21(23)14-26(31)27-19-34-29(18-32(27)39)28-15-22-11-13-24(22)17-33(28)40-34/h1-9,14-19H,10-13H2
InChIKeySIGWZOADAFJYDE-UHFFFAOYSA-N
MW529.67 g/mol
LogP8.96
Rot. Bonds2

About 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene

24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene (PubChem CID 146658886) has the molecular formula C36H23N3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene.

Molecular Properties

Compound Name24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene
PubChem CID146658886
Molecular FormulaC36H23N3S
Molecular Weight529.67 g/mol
Exact Mass529.16
IUPAC Name24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene
SMILESc1ccc(-c2nc(-n3c4cc5c(cc4c4cc6sc7cc8c(cc7c6cc43)CC8)CC5)nc3ccccc23)cc1
InChIInChI=1S/C36H23N3S/c1-2-6-20(7-3-1)35-25-8-4-5-9-30(25)37-36(38-35)39-31-16-23-12-10-21(23)14-26(31)27-19-34-29(18-32(27)39)28-15-22-11-13-24(22)17-33(28)40-34/h1-9,14-19H,10-13H2
InChIKeySIGWZOADAFJYDE-UHFFFAOYSA-N
XLogP8.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene with MolForge

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Related Compounds

11-(4-phenylquinazolin-2-yl)-24-thia-11-azaheptacyclo[13.9.0.02,12.03,10.05,8.016,23.018,21]tetracosa-1(15),2(12),3(10),4,8,13,16(23),17,21-nonaene
CID 146658874
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 159705158
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126702033
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
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
7-carbazol-9-yl-5-(4-dibenzothiophen-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 146375444
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323

Frequently Asked Questions

What is the IUPAC name of 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene?
The IUPAC name of 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene (CID 146658886) is 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene.
What is the SMILES notation for 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene?
The canonical SMILES for 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene is c1ccc(-c2nc(-n3c4cc5c(cc4c4cc6sc7cc8c(cc7c6cc43)CC8)CC5)nc3ccccc23)cc1.
What is the InChIKey of 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene?
The InChIKey is SIGWZOADAFJYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S/c1-2-6-20(7-3-1)35-25-8-4-5-9-30(25)37-36(38-35)39-31-16-23-12-10-21(23)14-26(31)27-19-34-29(18-32(27)39)28-15-22-11-13-24(22)17-33(28)40-34/h1-9,14-19H,10-13H2.
What are the key properties of 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene?
24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene has a molecular weight of 529.67 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4-phenylquinazolin-2-yl)-12-thia-24-azaheptacyclo[13.9.0.03,13.04,11.06,9.016,23.018,21]tetracosa-1(15),2,4(11),5,9,13,16(23),17,21-nonaene is sourced from PubChem (CID 146658886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).