19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene

C65H55BN2S2 — CID 174129398

About 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene

19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene (PubChem CID 174129398) has the molecular formula C65H55BN2S2 and a molecular weight of 939.11 g/mol. Its IUPAC name is 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene
• PubChem CID: 174129398
• Molecular Formula: C65H55BN2S2
• Molecular Weight: 939.11 g/mol
• Exact Mass: 938.39
• IUPAC Name: 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6c(c(c43)-c3ccccc32)C(C)(C)c2ccccc2-6)Sc2ccccc2S5)c(-c2ccccc2)c1
• InChI: InChI=1S/C65H55BN2S2/c1-63(2,3)42-31-33-51(46(35-42)40-21-11-9-12-22-40)67-54-39-59-58(69-56-29-19-20-30-57(56)70-59)38-50(54)66-62-55(67)37-48-44-25-15-17-27-49(44)65(7,8)61(48)60(62)45-26-16-18-28-52(45)68(66)53-34-32-43(64(4,5)6)36-47(53)41-23-13-10-14-24-41/h9-39H,1-8H3
• InChIKey: CTWXJMXYZLRVHC-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.11
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene?

The IUPAC name of 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene (CID 174129398) is 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene?

The canonical SMILES for 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6c(c(c43)-c3ccccc32)C(C)(C)c2ccccc2-6)Sc2ccccc2S5)c(-c2ccccc2)c1.

What is the InChIKey of 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene?

The InChIKey is CTWXJMXYZLRVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H55BN2S2/c1-63(2,3)42-31-33-51(46(35-42)40-21-11-9-12-22-40)67-54-39-59-58(69-56-29-19-20-30-57(56)70-59)38-50(54)66-62-55(67)37-48-44-25-15-17-27-49(44)65(7,8)61(48)60(62)45-26-16-18-28-52(45)68(66)53-34-32-43(64(4,5)6)36-47(53)41-23-13-10-14-24-41/h9-39H,1-8H3.

What are the key properties of 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene?

19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene has a molecular weight of 939.11 g/mol, XLogP of 17.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 174129398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).