21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

C76H82BN3S — CID 167373754

About 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (PubChem CID 167373754) has the molecular formula C76H82BN3S and a molecular weight of 1080.39 g/mol. Its IUPAC name is 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• PubChem CID: 167373754
• Molecular Formula: C76H82BN3S
• Molecular Weight: 1080.39 g/mol
• Exact Mass: 1079.63
• IUPAC Name: 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)B1c3sc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C76H82BN3S/c1-47-24-23-25-48(2)67(47)49-30-33-63-62(38-49)77-68-64(79(63)55-40-50(71(3,4)5)39-51(41-55)72(6,7)8)43-56(78(52-26-19-17-20-27-52)53-28-21-18-22-29-53)44-65(68)80(54-31-32-58-59(42-54)74(11,12)35-34-73(58,9)10)69-57-45-60-61(46-66(57)81-70(69)77)76(15,16)37-36-75(60,13)14/h17-33,38-46H,34-37H2,1-16H3
• InChIKey: GLYOFEBEVSTIJP-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.39
LogP ≤ 5	20.03
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 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The IUPAC name of 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (CID 167373754) is 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

What is the SMILES notation for 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The canonical SMILES for 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is Cc1cccc(C)c1-c1ccc2c(c1)B1c3sc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC5(C)C.

What is the InChIKey of 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The InChIKey is GLYOFEBEVSTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82BN3S/c1-47-24-23-25-48(2)67(47)49-30-33-63-62(38-49)77-68-64(79(63)55-40-50(71(3,4)5)39-51(41-55)72(6,7)8)43-56(78(52-26-19-17-20-27-52)53-28-21-18-22-29-53)44-65(68)80(54-31-32-58-59(42-54)74(11,12)35-34-73(58,9)10)69-57-45-60-61(46-66(57)81-70(69)77)76(15,16)37-36-75(60,13)14/h17-33,38-46H,34-37H2,1-16H3.

What are the key properties of 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine has a molecular weight of 1080.39 g/mol, XLogP of 20.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3,5-ditert-butylphenyl)-25-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is sourced from PubChem (CID 167373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).