31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine

C71H56BN3S — CID 174017212

About 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine

31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine (PubChem CID 174017212) has the molecular formula C71H56BN3S and a molecular weight of 994.13 g/mol. Its IUPAC name is 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine.

Molecular Properties

• Compound Name: 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine
• PubChem CID: 174017212
• Molecular Formula: C71H56BN3S
• Molecular Weight: 994.13 g/mol
• Exact Mass: 993.43
• IUPAC Name: 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine
• SMILES: Cc1cc2c(cc1N1c3cc4ccccc4cc3B3c4c(cc(N(c5ccccc5)c5ccccc5)cc41)-c1c(ccc4sc5cc6ccccc6cc5c14)N3c1ccc(-c3ccccc3)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H56BN3S/c1-45-37-58-59(71(4,5)36-35-70(58,2)3)44-62(45)74-63-40-50-23-17-16-22-49(50)39-60(63)72-69-57(42-55(43-64(69)74)73(52-25-11-7-12-26-52)53-27-13-8-14-28-53)67-61(75(72)54-31-29-47(30-32-54)46-19-9-6-10-20-46)33-34-65-68(67)56-38-48-21-15-18-24-51(48)41-66(56)76-65/h6-34,37-44H,35-36H2,1-5H3
• InChIKey: PPPXXJKDYHYBGS-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.13
LogP ≤ 5	18.86
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 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine?

The IUPAC name of 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine (CID 174017212) is 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine.

What is the SMILES notation for 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine?

The canonical SMILES for 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine is Cc1cc2c(cc1N1c3cc4ccccc4cc3B3c4c(cc(N(c5ccccc5)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)-N,N-diphenyl-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-hexadecaen-34-amine?

The InChIKey is PPPXXJKDYHYBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56BN3S/c1-45-37-58-59(71(4,5)36-35-70(58,2)3)44-62(45)74-63-40-50-23-17-16-22-49(50)39-60(63)72-69-57(42-55(43-64(69)74)73(52-25-11-7-12-26-52)53-27-13-8-14-28-53)67-61(75(72)54-31-29-47(30-32-54)46-19-9-6-10-20-46)33-34-65-68(67)56-38-48-21-15-18-24-51(48)41-66(56)76-65/h6-34,37-44H,35-36H2,1-5H3.

What are the key properties of 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine?

31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine has a molecular weight of 994.13 g/mol, XLogP of 18.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 31-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-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-hexadecaen-34-amine is sourced from PubChem (CID 174017212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).