2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C50H35N3S — CID 140905578

About 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 140905578) has the molecular formula C50H35N3S and a molecular weight of 709.92 g/mol. Its IUPAC name is 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 140905578
• Molecular Formula: C50H35N3S
• Molecular Weight: 709.92 g/mol
• Exact Mass: 709.26
• IUPAC Name: 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7c(ccc6cc54)C(C)(C)c4ccccc4-7)nc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C50H35N3S/c1-49(2)38-18-10-6-15-33(38)44-35-27-36-32-14-7-11-19-41(32)53(42(36)26-28(35)22-24-39(44)49)48-51-45(47-46(52-48)34-16-8-12-20-43(34)54-47)29-21-23-31-30-13-5-9-17-37(30)50(3,4)40(31)25-29/h5-27H,1-4H3
• InChIKey: JPAGAYYSEXSCPR-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.92
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 140905578) is 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7c(ccc6cc54)C(C)(C)c4ccccc4-7)nc4c3sc3ccccc34)cc21.

What is the InChIKey of 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is JPAGAYYSEXSCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3S/c1-49(2)38-18-10-6-15-33(38)44-35-27-36-32-14-7-11-19-41(32)53(42(36)26-28(35)22-24-39(44)49)48-51-45(47-46(52-48)34-16-8-12-20-43(34)54-47)29-21-23-31-30-13-5-9-17-37(30)50(3,4)40(31)25-29/h5-27H,1-4H3.

What are the key properties of 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 709.92 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 140905578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).