12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine

C202H204B3N9O — CID 165081395

About 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine (PubChem CID 165081395) has the molecular formula C202H204B3N9O and a molecular weight of 2806.35 g/mol. Its IUPAC name is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine.

Molecular Properties

• Compound Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine
• PubChem CID: 165081395
• Molecular Formula: C202H204B3N9O
• Molecular Weight: 2806.35 g/mol
• Exact Mass: 2804.65
• IUPAC Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(C(C)(C)C)cc4-n1c4c(c5cccc3c51)-c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H70BN3.C68H74BN3.C65H60BN3O/c1-65(2,3)44-27-32-48(33-28-44)71(49-34-29-45(30-35-49)66(4,5)6)50-36-37-55-58(42-50)72(57-38-31-46(67(7,8)9)39-53(57)43-21-16-15-17-22-43)59-40-47(68(10,11)12)41-60-62(59)70(55)56-26-20-24-52-61-51-23-18-19-25-54(51)69(13,14)64(61)73(60)63(52)56;1-41-36-51-52(67(13,14)35-34-66(51,11)12)40-55(41)71-56-39-47(70(45-28-24-42(25-29-45)63(2,3)4)46-30-26-43(27-31-46)64(5,6)7)32-33-53(56)69-54-23-19-21-49-59-48-20-17-18-22-50(48)68(15,16)62(59)72(61(49)54)58-38-44(65(8,9)10)37-57(71)60(58)69;1-62(2,3)39-26-30-42(31-27-39)67(43-32-28-40(29-33-43)63(4,5)6)44-34-35-49-52(38-44)68(51-23-17-25-56-58(51)46-19-13-15-24-55(46)70-56)53-36-41(64(7,8)9)37-54-59(53)66(49)50-22-16-20-47-57-45-18-12-14-21-48(45)65(10,11)61(57)69(54)60(47)50/h15-42H,1-14H3;17-33,36-40H,34-35H2,1-16H3;12-38H,1-11H3
• InChIKey: VELLPOXRDFFBOT-UHFFFAOYSA-N
• XLogP: 49.26
• TPSA: 47.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2806.35
LogP ≤ 5	49.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The IUPAC name of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine (CID 165081395) is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine.

What is the SMILES notation for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The canonical SMILES for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(C(C)(C)C)cc4-n1c4c(c5cccc3c51)-c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The InChIKey is VELLPOXRDFFBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BN3.C68H74BN3.C65H60BN3O/c1-65(2,3)44-27-32-48(33-28-44)71(49-34-29-45(30-35-49)66(4,5)6)50-36-37-55-58(42-50)72(57-38-31-46(67(7,8)9)39-53(57)43-21-16-15-17-22-43)59-40-47(68(10,11)12)41-60-62(59)70(55)56-26-20-24-52-61-51-23-18-19-25-54(51)69(13,14)64(61)73(60)63(52)56;1-41-36-51-52(67(13,14)35-34-66(51,11)12)40-55(41)71-56-39-47(70(45-28-24-42(25-29-45)63(2,3)4)46-30-26-43(27-31-46)64(5,6)7)32-33-53(56)69-54-23-19-21-49-59-48-20-17-18-22-50(48)68(15,16)62(59)72(61(49)54)58-38-44(65(8,9)10)37-57(71)60(58)69;1-62(2,3)39-26-30-42(31-27-39)67(43-32-28-40(29-33-43)63(4,5)6)44-34-35-49-52(38-44)68(51-23-17-25-56-58(51)46-19-13-15-24-55(46)70-56)53-36-41(64(7,8)9)37-54-59(53)66(49)50-22-16-20-47-57-45-18-12-14-21-48(45)65(10,11)61(57)69(54)60(47)50/h15-42H,1-14H3;17-33,36-40H,34-35H2,1-16H3;12-38H,1-11H3.

What are the key properties of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine has a molecular weight of 2806.35 g/mol, XLogP of 49.26, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-17,17-dimethyl-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine is sourced from PubChem (CID 165081395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).