12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C125H130B2N4O2 — CID 174044975

About 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 174044975) has the molecular formula C125H130B2N4O2 and a molecular weight of 1742.06 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 174044975
• Molecular Formula: C125H130B2N4O2
• Molecular Weight: 1742.06 g/mol
• Exact Mass: 1741.04
• IUPAC Name: 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)Cc1ccc(-c4ccc(C)c(N5c6cc(C)cc7c6B(c6cc8c(cc6N7c6ccc(C(C)(C)C)cc6)C(C)(C)CCC8(C)C)c6oc7cc8c(cc7c65)C(C)(C)CCC8(C)C)c4)cc1)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C125H130B2N4O2/c1-74-57-104-110-106(59-74)130(88-62-82(78-31-27-25-28-32-78)61-83(63-88)79-33-29-26-30-34-79)112-89-66-92-98(72-109(89)133-114(112)126(110)99-67-93-95(121(16,17)52-50-119(93,12)13)69-102(99)128(104)86-45-41-84(42-46-86)116(4,5)6)125(24,56-55-124(92,22)23)73-77-36-39-80(40-37-77)81-38-35-76(3)101(64-81)131-107-60-75(2)58-105-111(107)127(115-113(131)90-65-91-97(71-108(90)132-115)123(20,21)54-49-118(91,10)11)100-68-94-96(122(18,19)53-51-120(94,14)15)70-103(100)129(105)87-47-43-85(44-48-87)117(7,8)9/h25-48,57-72H,49-56,73H2,1-24H3
• InChIKey: ONVYVGOJBZRVJK-UHFFFAOYSA-N
• XLogP: 30.48
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1742.06
LogP ≤ 5	30.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 174044975) is 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)Cc1ccc(-c4ccc(C)c(N5c6cc(C)cc7c6B(c6cc8c(cc6N7c6ccc(C(C)(C)C)cc6)C(C)(C)CCC8(C)C)c6oc7cc8c(cc7c65)C(C)(C)CCC8(C)C)c4)cc1)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is ONVYVGOJBZRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H130B2N4O2/c1-74-57-104-110-106(59-74)130(88-62-82(78-31-27-25-28-32-78)61-83(63-88)79-33-29-26-30-34-79)112-89-66-92-98(72-109(89)133-114(112)126(110)99-67-93-95(121(16,17)52-50-119(93,12)13)69-102(99)128(104)86-45-41-84(42-46-86)116(4,5)6)125(24,56-55-124(92,22)23)73-77-36-39-80(40-37-77)81-38-35-76(3)101(64-81)131-107-60-75(2)58-105-111(107)127(115-113(131)90-65-91-97(71-108(90)132-115)123(20,21)54-49-118(91,10)11)100-68-94-96(122(18,19)53-51-120(94,14)15)70-103(100)129(105)87-47-43-85(44-48-87)117(7,8)9/h25-48,57-72H,49-56,73H2,1-24H3.

What are the key properties of 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 1742.06 g/mol, XLogP of 30.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-18-[5-[4-[[12-(4-tert-butylphenyl)-18-(3,5-diphenylphenyl)-5,5,8,8,15,23,23,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-26-yl]methyl]phenyl]-2-methylphenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 174044975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).