27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine

C177H194B2N8 — CID 165054287

About 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine

27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine (PubChem CID 165054287) has the molecular formula C177H194B2N8 and a molecular weight of 2455.18 g/mol. Its IUPAC name is 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine.

Molecular Properties

• Compound Name: 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine
• PubChem CID: 165054287
• Molecular Formula: C177H194B2N8
• Molecular Weight: 2455.18 g/mol
• Exact Mass: 2453.56
• IUPAC Name: 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)-c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C89H95BN4.C88H99BN4/c1-83(2,3)57-30-39-63(40-31-57)91(64-41-32-58(33-42-64)84(4,5)6)67-47-48-73-76(53-67)93(75-49-38-61(87(13,14)15)50-70(75)56-26-22-21-23-27-56)77-54-68(92(65-43-34-59(35-44-65)85(7,8)9)66-45-36-60(37-46-66)86(10,11)12)55-78-80(77)90(73)74-52-62(88(16,17)18)51-71-79-69-28-24-25-29-72(69)89(19,20)82(79)94(78)81(71)74;1-54-47-69-70(87(19,20)46-45-86(69,17)18)53-73(54)92-74-50-64(90(60-35-27-55(28-36-60)81(2,3)4)61-37-29-56(30-38-61)82(5,6)7)43-44-71(74)89-72-49-59(85(14,15)16)48-67-77-66-25-23-24-26-68(66)88(21,22)80(77)93(79(67)72)76-52-65(51-75(92)78(76)89)91(62-39-31-57(32-40-62)83(8,9)10)63-41-33-58(34-42-63)84(11,12)13/h21-55H,1-20H3;23-44,47-53H,45-46H2,1-22H3
• InChIKey: QDSXWULLKWVDQD-UHFFFAOYSA-N
• XLogP: 45.58
• TPSA: 29.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2455.18
LogP ≤ 5	45.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine?

The IUPAC name of 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine (CID 165054287) is 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine.

What is the SMILES notation for 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine?

The canonical SMILES for 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)-c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine?

The InChIKey is QDSXWULLKWVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H95BN4.C88H99BN4/c1-83(2,3)57-30-39-63(40-31-57)91(64-41-32-58(33-42-64)84(4,5)6)67-47-48-73-76(53-67)93(75-49-38-61(87(13,14)15)50-70(75)56-26-22-21-23-27-56)77-54-68(92(65-43-34-59(35-44-65)85(7,8)9)66-45-36-60(37-46-66)86(10,11)12)55-78-80(77)90(73)74-52-62(88(16,17)18)51-71-79-69-28-24-25-29-72(69)89(19,20)82(79)94(78)81(71)74;1-54-47-69-70(87(19,20)46-45-86(69,17)18)53-73(54)92-74-50-64(90(60-35-27-55(28-36-60)81(2,3)4)61-37-29-56(30-38-61)82(5,6)7)43-44-71(74)89-72-49-59(85(14,15)16)48-67-77-66-25-23-24-26-68(66)88(21,22)80(77)93(79(67)72)76-52-65(51-75(92)78(76)89)91(62-39-31-57(32-40-62)83(8,9)10)63-41-33-58(34-42-63)84(11,12)13/h21-55H,1-20H3;23-44,47-53H,45-46H2,1-22H3.

What are the key properties of 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine?

27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine has a molecular weight of 2455.18 g/mol, XLogP of 45.58, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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-tridecaene-6,12-diamine;27-tert-butyl-6-N,6-N,12-N,12-N-tetrakis(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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene-6,12-diamine is sourced from PubChem (CID 165054287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).