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

C36H23N3S — CID 146658874

IUPAC11-(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
SMILESc1ccc(-c2nc(-n3c4cc5c(cc4c4c6sc7cc8c(cc7c6ccc43)CC8)CC5)nc3ccccc23)cc1
InChIInChI=1S/C36H23N3S/c1-2-6-20(7-3-1)34-26-8-4-5-9-29(26)37-36(38-34)39-30-15-14-25-27-16-21-11-13-24(21)19-32(27)40-35(25)33(30)28-17-22-10-12-23(22)18-31(28)39/h1-9,14-19H,10-13H2
InChIKeyCPMIDRMJDQLIKT-UHFFFAOYSA-N
MW529.67 g/mol
LogP8.96
Rot. Bonds2

About 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

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 (PubChem CID 146658874) has the molecular formula C36H23N3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID146658874
Molecular FormulaC36H23N3S
Molecular Weight529.67 g/mol
Exact Mass529.16
IUPAC Name11-(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
SMILESc1ccc(-c2nc(-n3c4cc5c(cc4c4c6sc7cc8c(cc7c6ccc43)CC8)CC5)nc3ccccc23)cc1
InChIInChI=1S/C36H23N3S/c1-2-6-20(7-3-1)34-26-8-4-5-9-29(26)37-36(38-34)39-30-15-14-25-27-16-21-11-13-24(21)19-32(27)40-35(25)33(30)28-17-22-10-12-23(22)18-31(28)39/h1-9,14-19H,10-13H2
InChIKeyCPMIDRMJDQLIKT-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 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 with MolForge

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Related Compounds

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
18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 129141868
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
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-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
15-phenyl-19-[4-(4-phenylquinazolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene;18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-18-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 159257499
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460
14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
CID 146554538
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067420
24-[5-(4-phenylquinazolin-2-yl)pyrido[3,2-b]indol-7-yl]-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126702222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4cc5c(cc4c4c6sc7cc8c(cc7c6ccc43)CC8)CC5)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is CPMIDRMJDQLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S/c1-2-6-20(7-3-1)34-26-8-4-5-9-29(26)37-36(38-34)39-30-15-14-25-27-16-21-11-13-24(21)19-32(27)40-35(25)33(30)28-17-22-10-12-23(22)18-31(28)39/h1-9,14-19H,10-13H2.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 146658874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).