2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C47H31N3S — CID 140918083

About 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 140918083) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 140918083
• Molecular Formula: C47H31N3S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.22
• IUPAC Name: 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7ccccc7)cc6)c6sc7ccccc7c6n5)c4cc3c21
• InChI: InChI=1S/C47H31N3S/c1-47(2)38-17-9-6-14-32(38)34-25-24-31-26-37-33-15-7-10-18-39(33)50(40(37)27-36(31)42(34)47)46-48-43(45-44(49-46)35-16-8-11-19-41(35)51-45)30-22-20-29(21-23-30)28-12-4-3-5-13-28/h3-27H,1-2H3
• InChIKey: QHPFWQUTZPDTRL-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 140918083) is 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7ccccc7)cc6)c6sc7ccccc7c6n5)c4cc3c21.

What is the InChIKey of 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is QHPFWQUTZPDTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-47(2)38-17-9-6-14-32(38)34-25-24-31-26-37-33-15-7-10-18-39(33)50(40(37)27-36(31)42(34)47)46-48-43(45-44(49-46)35-16-8-11-19-41(35)51-45)30-22-20-29(21-23-30)28-12-4-3-5-13-28/h3-27H,1-2H3.

What are the key properties of 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 669.85 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethyl-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-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 140918083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).