N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine

C84H88BN3OS — CID 174130538

About N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine

N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine (PubChem CID 174130538) has the molecular formula C84H88BN3OS and a molecular weight of 1198.53 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine
• PubChem CID: 174130538
• Molecular Formula: C84H88BN3OS
• Molecular Weight: 1198.53 g/mol
• Exact Mass: 1197.67
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2cc4c(oc5ccccc54)c4c2B(c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C84H88BN3OS/c1-78(2,3)52-27-32-55(33-28-52)86(56-34-29-53(30-35-56)79(4,5)6)57-37-40-70-61(46-57)62-48-63-59-25-21-22-26-71(59)89-76(63)75-73(62)85(88(70)58-36-38-65-66(47-58)82(12,13)42-41-81(65,10)11)74-64-49-67-68(84(16,17)44-43-83(67,14)15)50-72(64)90-77(74)87(75)69-39-31-54(80(7,8)9)45-60(69)51-23-19-18-20-24-51/h18-40,45-50H,41-44H2,1-17H3
• InChIKey: QPKLECICMDSTAO-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.53
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine (CID 174130538) is N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2cc4c(oc5ccccc54)c4c2B(c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine?

The InChIKey is QPKLECICMDSTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H88BN3OS/c1-78(2,3)52-27-32-55(33-28-52)86(56-34-29-53(30-35-56)79(4,5)6)57-37-40-70-61(46-57)62-48-63-59-25-21-22-26-71(59)89-76(63)75-73(62)85(88(70)58-36-38-65-66(47-58)82(12,13)42-41-81(65,10)11)74-64-49-67-68(84(16,17)44-43-83(67,14)15)50-72(64)90-77(74)87(75)69-39-31-54(80(7,8)9)45-60(69)51-23-19-18-20-24-51/h18-40,45-50H,41-44H2,1-17H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine?

N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine has a molecular weight of 1198.53 g/mol, XLogP of 23.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine is sourced from PubChem (CID 174130538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).