27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine

C205H202B3N9O2 — CID 165068750

About 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine

27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine (PubChem CID 165068750) has the molecular formula C205H202B3N9O2 and a molecular weight of 2856.37 g/mol. Its IUPAC name is 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine.

Molecular Properties

• Compound Name: 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine
• PubChem CID: 165068750
• Molecular Formula: C205H202B3N9O2
• Molecular Weight: 2856.37 g/mol
• Exact Mass: 2854.63
• IUPAC Name: 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(c6cc(C(C)(C)C)cc(c62)B4c2ccc(C(C)(C)C)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)-c2ccccc2C5(C)C)cc1.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1oc1ccccc12)-c1ccccc1C4(C)C.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2oc3ccccc3c12)-c1ccccc1C4(C)C
• InChI: InChI=1S/C73H78BN3.2C66H62BN3O/c1-68(2,3)46-27-33-51(34-28-46)75(52-35-29-47(30-36-52)69(4,5)6)53-43-62-65-63(44-53)77-66-56(64-54-25-21-22-26-57(54)73(16,17)67(64)77)40-50(72(13,14)15)41-59(66)74(65)58-37-31-49(71(10,11)12)42-61(58)76(62)60-38-32-48(70(7,8)9)39-55(60)45-23-19-18-20-24-45;1-39-34-55-59-56(35-39)70-60-49(58-48-19-13-15-21-50(48)66(11,12)62(58)70)36-42(65(8,9)10)37-52(60)67(59)51-33-32-45(38-54(51)69(55)53-22-17-20-47-46-18-14-16-23-57(46)71-61(47)53)68(43-28-24-40(25-29-43)63(2,3)4)44-30-26-41(27-31-44)64(5,6)7;1-39-34-54-60-55(35-39)70-61-48(58-46-18-13-15-20-49(46)66(11,12)62(58)70)36-42(65(8,9)10)37-51(61)67(60)50-33-32-45(38-53(50)69(54)52-21-17-23-57-59(52)47-19-14-16-22-56(47)71-57)68(43-28-24-40(25-29-43)63(2,3)4)44-30-26-41(27-31-44)64(5,6)7/h18-44H,1-17H3;2*13-38H,1-12H3
• InChIKey: SKAZKHBITRDBNY-UHFFFAOYSA-N
• XLogP: 50.41
• TPSA: 60.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2856.37
LogP ≤ 5	50.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The IUPAC name of 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine (CID 165068750) is 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine.

What is the SMILES notation for 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The canonical SMILES for 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(c6cc(C(C)(C)C)cc(c62)B4c2ccc(C(C)(C)C)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)-c2ccccc2C5(C)C)cc1.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1oc1ccccc12)-c1ccccc1C4(C)C.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2oc3ccccc3c12)-c1ccccc1C4(C)C.

What is the InChIKey of 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The InChIKey is SKAZKHBITRDBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78BN3.2C66H62BN3O/c1-68(2,3)46-27-33-51(34-28-46)75(52-35-29-47(30-36-52)69(4,5)6)53-43-62-65-63(44-53)77-66-56(64-54-25-21-22-26-57(54)73(16,17)67(64)77)40-50(72(13,14)15)41-59(66)74(65)58-37-31-49(71(10,11)12)42-61(58)76(62)60-38-32-48(70(7,8)9)39-55(60)45-23-19-18-20-24-45;1-39-34-55-59-56(35-39)70-60-49(58-48-19-13-15-21-50(48)66(11,12)62(58)70)36-42(65(8,9)10)37-52(60)67(59)51-33-32-45(38-54(51)69(55)53-22-17-20-47-46-18-14-16-23-57(46)71-61(47)53)68(43-28-24-40(25-29-43)63(2,3)4)44-30-26-41(27-31-44)64(5,6)7;1-39-34-54-60-55(35-39)70-61-48(58-46-18-13-15-20-49(46)66(11,12)62(58)70)36-42(65(8,9)10)37-51(61)67(60)50-33-32-45(38-53(50)69(54)52-21-17-23-57-59(52)47-19-14-16-22-56(47)71-57)68(43-28-24-40(25-29-43)63(2,3)4)44-30-26-41(27-31-44)64(5,6)7/h18-44H,1-17H3;2*13-38H,1-12H3.

What are the key properties of 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine has a molecular weight of 2856.37 g/mol, XLogP of 50.41, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;27-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine is sourced from PubChem (CID 165068750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).