18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C71H72BN3S — CID 164931360

About 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 164931360) has the molecular formula C71H72BN3S and a molecular weight of 1010.26 g/mol. Its IUPAC name is 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 164931360
• Molecular Formula: C71H72BN3S
• Molecular Weight: 1010.26 g/mol
• Exact Mass: 1009.55
• IUPAC Name: 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H72BN3S/c1-45-38-61-64-62(39-45)75(59-44-57-56(70(9,10)36-37-71(57,11)12)43-52(59)46-22-16-13-17-23-46)60-42-51(73(48-24-18-14-19-25-48)49-26-20-15-21-27-49)30-32-58(60)72(64)66-65(53-40-47(67(2,3)4)28-33-63(53)76-66)74(61)50-29-31-54-55(41-50)69(7,8)35-34-68(54,5)6/h13-33,38-44H,34-37H2,1-12H3
• InChIKey: VOFNRAYOQHMDPD-UHFFFAOYSA-N
• XLogP: 18.42
• 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	1010.26
LogP ≤ 5	18.42
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 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 164931360) is 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is VOFNRAYOQHMDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H72BN3S/c1-45-38-61-64-62(39-45)75(59-44-57-56(70(9,10)36-37-71(57,11)12)43-52(59)46-22-16-13-17-23-46)60-42-51(73(48-24-18-14-19-25-48)49-26-20-15-21-27-49)30-32-58(60)72(64)66-65(53-40-47(67(2,3)4)28-33-63(53)76-66)74(61)50-29-31-54-55(41-50)69(7,8)35-34-68(54,5)6/h13-33,38-44H,34-37H2,1-12H3.

What are the key properties of 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1010.26 g/mol, XLogP of 18.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 164931360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).