24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene

C81H44N6S3 — CID 154993812

About 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene

24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene (PubChem CID 154993812) has the molecular formula C81H44N6S3 and a molecular weight of 1197.49 g/mol. Its IUPAC name is 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 154993812
• Molecular Formula: C81H44N6S3
• Molecular Weight: 1197.49 g/mol
• Exact Mass: 1196.28
• IUPAC Name: 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene
• SMILES: Cc1ccc(-c2nc(-c3nc4c(c5ccccc35)c3ccccc3c3sc5ccccc5c43)nc3ccc(-c4ccc5c(c4)c4sc6ccccc6c4c4nc(-c6nc(-c7ccc8sc9ccccc9c8c7)c7ccccc7n6)c6ccccc6c54)cc23)cc1
• InChI: InChI=1S/C81H44N6S3/c1-43-30-32-44(33-31-43)72-61-41-46(35-38-63(61)83-81(86-72)75-53-20-5-2-17-49(53)68-51-19-4-7-22-55(51)78-70(76(68)84-75)57-24-10-14-28-65(57)89-78)45-34-37-52-60(40-45)79-71(58-25-11-15-29-66(58)90-79)77-69(52)50-18-3-6-21-54(50)74(85-77)80-82-62-26-12-8-23-56(62)73(87-80)47-36-39-67-59(42-47)48-16-9-13-27-64(48)88-67/h2-42H,1H3
• InChIKey: BALSASATAZTKNC-UHFFFAOYSA-N
• XLogP: 23.03
• TPSA: 77.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.49
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene (CID 154993812) is 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene is Cc1ccc(-c2nc(-c3nc4c(c5ccccc35)c3ccccc3c3sc5ccccc5c43)nc3ccc(-c4ccc5c(c4)c4sc6ccccc6c4c4nc(-c6nc(-c7ccc8sc9ccccc9c8c7)c7ccccc7n6)c6ccccc6c54)cc23)cc1.

What is the InChIKey of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene?

The InChIKey is BALSASATAZTKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H44N6S3/c1-43-30-32-44(33-31-43)72-61-41-46(35-38-63(61)83-81(86-72)75-53-20-5-2-17-49(53)68-51-19-4-7-22-55(51)78-70(76(68)84-75)57-24-10-14-28-65(57)89-78)45-34-37-52-60(40-45)79-71(58-25-11-15-29-66(58)90-79)77-69(52)50-18-3-6-21-54(50)74(85-77)80-82-62-26-12-8-23-56(62)73(87-80)47-36-39-67-59(42-47)48-16-9-13-27-64(48)88-67/h2-42H,1H3.

What are the key properties of 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene?

24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene has a molecular weight of 1197.49 g/mol, XLogP of 23.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-dibenzothiophen-2-ylquinazolin-2-yl)-13-[4-(4-methylphenyl)-2-(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-dodecaen-24-yl)quinazolin-6-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(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 154993812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).