5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

C179H167B3N6O — CID 167681375

About 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 167681375) has the molecular formula C179H167B3N6O and a molecular weight of 2450.78 g/mol. Its IUPAC name is 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 167681375
• Molecular Formula: C179H167B3N6O
• Molecular Weight: 2450.78 g/mol
• Exact Mass: 2449.35
• IUPAC Name: 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2n3-c2cc(C(C)(C)C)cc3c2B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)cc1.CC(C)c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C(C)C)cc3c1n2-c1cc(C(C)(C)C)cc2c1B3n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-2c31.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2cc(-c4ccccc4)ccc2N(c2ccc(-c4ccccc4)cc2)c2cccc(c21)O3
• InChI: InChI=1S/C62H65BN2.C60H61BN2.C57H41BN2O/c1-58(2,3)40-21-16-36(17-22-40)38-20-26-52-45(28-38)48-29-39(37-18-23-41(24-19-37)59(4,5)6)30-51-57(48)64(52)54-35-44(62(13,14)15)32-47-50-34-43(61(10,11)12)33-49-46-31-42(60(7,8)9)25-27-53(46)65(56(49)50)63(51)55(47)54;1-34(2)41-18-14-16-20-43(41)36-22-24-52-45(26-36)48-27-37(44-21-17-15-19-42(44)35(3)4)28-51-57(48)62(52)54-33-40(60(11,12)13)30-47-50-32-39(59(8,9)10)31-49-46-29-38(58(5,6)7)23-25-53(46)63(56(49)50)61(51)55(47)54;1-57(2)48-35-45(59(42-20-11-5-12-21-42)43-22-13-6-14-23-43)31-32-46(48)47-36-55-51(37-49(47)57)58-50-34-41(39-18-9-4-10-19-39)28-33-52(50)60(53-24-15-25-54(61-55)56(53)58)44-29-26-40(27-30-44)38-16-7-3-8-17-38/h16-35H,1-15H3;14-35H,1-13H3;3-37H,1-2H3
• InChIKey: VOZXHBODLBGIFR-UHFFFAOYSA-N
• XLogP: 44.18
• TPSA: 35.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2450.78
LogP ≤ 5	44.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (CID 167681375) is 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2n3-c2cc(C(C)(C)C)cc3c2B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)cc1.CC(C)c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C(C)C)cc3c1n2-c1cc(C(C)(C)C)cc2c1B3n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-2c31.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2cc(-c4ccccc4)ccc2N(c2ccc(-c4ccccc4)cc2)c2cccc(c21)O3.

What is the InChIKey of 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is VOZXHBODLBGIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65BN2.C60H61BN2.C57H41BN2O/c1-58(2,3)40-21-16-36(17-22-40)38-20-26-52-45(28-38)48-29-39(37-18-23-41(24-19-37)59(4,5)6)30-51-57(48)64(52)54-35-44(62(13,14)15)32-47-50-34-43(61(10,11)12)33-49-46-31-42(60(7,8)9)25-27-53(46)65(56(49)50)63(51)55(47)54;1-34(2)41-18-14-16-20-43(41)36-22-24-52-45(26-36)48-27-37(44-21-17-15-19-42(44)35(3)4)28-51-57(48)62(52)54-33-40(60(11,12)13)30-47-50-32-39(59(8,9)10)31-49-46-29-38(58(5,6)7)23-25-53(46)63(56(49)50)61(51)55(47)54;1-57(2)48-35-45(59(42-20-11-5-12-21-42)43-22-13-6-14-23-43)31-32-46(48)47-36-55-51(37-49(47)57)58-50-34-41(39-18-9-4-10-19-39)28-33-52(50)60(53-24-15-25-54(61-55)56(53)58)44-29-26-40(27-30-44)38-16-7-3-8-17-38/h16-35H,1-15H3;14-35H,1-13H3;3-37H,1-2H3.

What are the key properties of 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 2450.78 g/mol, XLogP of 44.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;6,11,16-tritert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene;6,11,16-tritert-butyl-23,28-bis(2-propan-2-ylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 167681375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).