25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine

C80H82BN3S — CID 164931380

About 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine

25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine (PubChem CID 164931380) has the molecular formula C80H82BN3S and a molecular weight of 1128.44 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine
• PubChem CID: 164931380
• Molecular Formula: C80H82BN3S
• Molecular Weight: 1128.44 g/mol
• Exact Mass: 1127.63
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccc(-c7ccccc7)cc5)c5ccc(-c7ccccc7)cc5)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C80H82BN3S/c1-75(2,3)55-29-36-59(37-30-55)83-68-40-31-56(76(4,5)6)45-67(68)81-72-69(83)47-61(82(57-32-25-53(26-33-57)51-21-17-15-18-22-51)58-34-27-54(28-35-58)52-23-19-16-20-24-52)48-70(72)84(60-38-39-63-64(46-60)78(9,10)42-41-77(63,7)8)73-62-49-65-66(50-71(62)85-74(73)81)80(13,14)44-43-79(65,11)12/h15-40,45-50H,41-44H2,1-14H3
• InChIKey: GZAHCRVGIRWLEF-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.44
LogP ≤ 5	21.08
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 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine (CID 164931380) is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccc(-c7ccccc7)cc5)c5ccc(-c7ccccc7)cc5)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

The InChIKey is GZAHCRVGIRWLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H82BN3S/c1-75(2,3)55-29-36-59(37-30-55)83-68-40-31-56(76(4,5)6)45-67(68)81-72-69(83)47-61(82(57-32-25-53(26-33-57)51-21-17-15-18-22-51)58-34-27-54(28-35-58)52-23-19-16-20-24-52)48-70(72)84(60-38-39-63-64(46-60)78(9,10)42-41-77(63,7)8)73-62-49-65-66(50-71(62)85-74(73)81)80(13,14)44-43-79(65,11)12/h15-40,45-50H,41-44H2,1-14H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine has a molecular weight of 1128.44 g/mol, XLogP of 21.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-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),12,16,18,20(28),22(27),23,25-decaen-18-amine is sourced from PubChem (CID 164931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).