2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C40H23N3S — CID 154597902

About 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154597902) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154597902
• Molecular Formula: C40H23N3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5ccc6ccc7ccccc7c6c5ccc43)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C40H23N3S/c1-2-11-26(12-3-1)37-39-38(31-15-7-9-17-34(31)44-39)42-40(41-37)43-32-16-8-6-14-30(32)36-29-21-20-25-19-18-24-10-4-5-13-27(24)35(25)28(29)22-23-33(36)43/h1-23H
• InChIKey: LOWAUZMIMGPYOH-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 154597902) is 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c5ccc6ccc7ccccc7c6c5ccc43)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is LOWAUZMIMGPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-11-26(12-3-1)37-39-38(31-15-7-9-17-34(31)44-39)42-40(41-37)43-32-16-8-6-14-30(32)36-29-21-20-25-19-18-24-10-4-5-13-27(24)35(25)28(29)22-23-33(36)43/h1-23H.

What are the key properties of 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 577.71 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154597902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).