2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine

C73H62BN3O2S — CID 174125667

About 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine

2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine (PubChem CID 174125667) has the molecular formula C73H62BN3O2S and a molecular weight of 1056.20 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine
• PubChem CID: 174125667
• Molecular Formula: C73H62BN3O2S
• Molecular Weight: 1056.20 g/mol
• Exact Mass: 1055.47
• IUPAC Name: 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(N(c6ccccc6)c6ccccc6)cc51)-c1c(ccc5c1oc1ccccc15)N3c1ccc(C(C)(C)C)cc1-c1ccccc1)Sc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C73H62BN3O2S/c1-45-38-55-56(73(7,8)37-36-72(55,5)6)42-60(45)76-61-44-65-67(80-66-31-21-20-30-64(66)78-65)43-57(61)74-69-54(40-50(41-62(69)76)75(48-24-14-10-15-25-48)49-26-16-11-17-27-49)68-59(35-33-52-51-28-18-19-29-63(51)79-70(52)68)77(74)58-34-32-47(71(2,3)4)39-53(58)46-22-12-9-13-23-46/h9-35,38-44H,36-37H2,1-8H3
• InChIKey: LMMXXIFRHCGTNI-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 32.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.20
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine?

The IUPAC name of 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine (CID 174125667) is 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine.

What is the SMILES notation for 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine?

The canonical SMILES for 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(N(c6ccccc6)c6ccccc6)cc51)-c1c(ccc5c1oc1ccccc15)N3c1ccc(C(C)(C)C)cc1-c1ccccc1)Sc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine?

The InChIKey is LMMXXIFRHCGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H62BN3O2S/c1-45-38-55-56(73(7,8)37-36-72(55,5)6)42-60(45)76-61-44-65-67(80-66-31-21-20-30-64(66)78-65)43-57(61)74-69-54(40-50(41-62(69)76)75(48-24-14-10-15-25-48)49-26-16-11-17-27-49)68-59(35-33-52-51-28-18-19-29-63(51)79-70(52)68)77(74)58-34-32-47(71(2,3)4)39-53(58)46-22-12-9-13-23-46/h9-35,38-44H,36-37H2,1-8H3.

What are the key properties of 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine?

2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine has a molecular weight of 1056.20 g/mol, XLogP of 19.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine is sourced from PubChem (CID 174125667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).