24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C124H71N9S4 — CID 161103558

About 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 161103558) has the molecular formula C124H71N9S4 and a molecular weight of 1815.26 g/mol. Its IUPAC name is 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 161103558
• Molecular Formula: C124H71N9S4
• Molecular Weight: 1815.26 g/mol
• Exact Mass: 1813.47
• IUPAC Name: 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: Cc1ccc(-c2nc(-c3nc4c5sc6ccccc6c5c5ccccc5c4c4ccccc34)nc3ccccc23)cc1.c1ccc(-c2cccc(-c3nc(-c4nc5c6sc7ccccc7c6c6ccccc6c5c5ccccc45)nc4ccccc34)c2)cc1.c1ccc2c(-c3ccc4sc5ccccc5c4c3)nc(-c3nc4c5sc6ccccc6c5c5ccccc5c4c4ccccc34)nc2c1
• InChI: InChI=1S/C43H23N3S2.C43H25N3S.C38H23N3S/c1-2-13-27-26(12-1)37-28-14-3-4-15-29(28)40(45-41(37)42-38(27)31-17-7-10-20-35(31)48-42)43-44-33-18-8-5-16-30(33)39(46-43)24-21-22-36-32(23-24)25-11-6-9-19-34(25)47-36;1-2-13-26(14-3-1)27-15-12-16-28(25-27)39-33-21-8-10-23-35(33)44-43(46-39)40-32-20-7-6-19-31(32)37-29-17-4-5-18-30(29)38-34-22-9-11-24-36(34)47-42(38)41(37)45-40;1-22-18-20-23(21-19-22)34-28-14-6-8-16-30(28)39-38(41-34)35-27-13-5-4-12-26(27)32-24-10-2-3-11-25(24)33-29-15-7-9-17-31(29)42-37(33)36(32)40-35/h1-23H;1-25H;2-21H,1H3
• InChIKey: UITFSEXTNDFDLL-UHFFFAOYSA-N
• XLogP: 34.90
• TPSA: 116.01 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.26
LogP ≤ 5	34.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 161103558) is 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is Cc1ccc(-c2nc(-c3nc4c5sc6ccccc6c5c5ccccc5c4c4ccccc34)nc3ccccc23)cc1.c1ccc(-c2cccc(-c3nc(-c4nc5c6sc7ccccc7c6c6ccccc6c5c5ccccc45)nc4ccccc34)c2)cc1.c1ccc2c(-c3ccc4sc5ccccc5c4c3)nc(-c3nc4c5sc6ccccc6c5c5ccccc5c4c4ccccc34)nc2c1.

What is the InChIKey of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is UITFSEXTNDFDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3S2.C43H25N3S.C38H23N3S/c1-2-13-27-26(12-1)37-28-14-3-4-15-29(28)40(45-41(37)42-38(27)31-17-7-10-20-35(31)48-42)43-44-33-18-8-5-16-30(33)39(46-43)24-21-22-36-32(23-24)25-11-6-9-19-34(25)47-36;1-2-13-26(14-3-1)27-15-12-16-28(25-27)39-33-21-8-10-23-35(33)44-43(46-39)40-32-20-7-6-19-31(32)37-29-17-4-5-18-30(29)38-34-22-9-11-24-36(34)47-42(38)41(37)45-40;1-22-18-20-23(21-19-22)34-28-14-6-8-16-30(28)39-38(41-34)35-27-13-5-4-12-26(27)32-24-10-2-3-11-25(24)33-29-15-7-9-17-31(29)42-37(33)36(32)40-35/h1-23H;1-25H;2-21H,1H3.

What are the key properties of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 1815.26 g/mol, XLogP of 34.90, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(4-methylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;24-[4-(3-phenylphenyl)quinazolin-2-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 161103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).