31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene

C65H51BN2S — CID 174015939

About 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene

31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene (PubChem CID 174015939) has the molecular formula C65H51BN2S and a molecular weight of 903.02 g/mol. Its IUPAC name is 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene.

Molecular Properties

• Compound Name: 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene
• PubChem CID: 174015939
• Molecular Formula: C65H51BN2S
• Molecular Weight: 903.02 g/mol
• Exact Mass: 902.39
• IUPAC Name: 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4ccccc4cc3B3c4c(cc(-c5ccccc5)cc41)-c1c(ccc4sc5cc6ccccc6cc5c14)N3c1ccc(-c3ccccc3)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C65H51BN2S/c1-40-32-52-53(65(4,5)31-30-64(52,2)3)39-56(40)67-57-36-46-22-14-13-21-45(46)35-54(57)66-63-51(34-48(37-58(63)67)42-18-10-7-11-19-42)61-55(68(66)49-26-24-43(25-27-49)41-16-8-6-9-17-41)28-29-59-62(61)50-33-44-20-12-15-23-47(44)38-60(50)69-59/h6-29,32-39H,30-31H2,1-5H3
• InChIKey: YQUNQVHAXLEYKE-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.02
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene?

The IUPAC name of 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene (CID 174015939) is 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene.

What is the SMILES notation for 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene?

The canonical SMILES for 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene is Cc1cc2c(cc1N1c3cc4ccccc4cc3B3c4c(cc(-c5ccccc5)cc41)-c1c(ccc4sc5cc6ccccc6cc5c14)N3c1ccc(-c3ccccc3)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene?

The InChIKey is YQUNQVHAXLEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51BN2S/c1-40-32-52-53(65(4,5)31-30-64(52,2)3)39-56(40)67-57-36-46-22-14-13-21-45(46)35-54(57)66-63-51(34-48(37-58(63)67)42-18-10-7-11-19-42)61-55(68(66)49-26-24-43(25-27-49)41-16-8-6-9-17-41)28-29-59-62(61)50-33-44-20-12-15-23-47(44)38-60(50)69-59/h6-29,32-39H,30-31H2,1-5H3.

What are the key properties of 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene?

31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene has a molecular weight of 903.02 g/mol, XLogP of 17.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-34-phenyl-19-(4-phenylphenyl)-14-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.04,13.06,11.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),4,6,8,10,12,16,21,23,25,27,29,32,34-hexadecaene is sourced from PubChem (CID 174015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).