N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine

C136H136B2N6O — CID 174007366

About N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine

N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine (PubChem CID 174007366) has the molecular formula C136H136B2N6O and a molecular weight of 1892.25 g/mol. Its IUPAC name is N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine.

Molecular Properties

• Compound Name: N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine
• PubChem CID: 174007366
• Molecular Formula: C136H136B2N6O
• Molecular Weight: 1892.25 g/mol
• Exact Mass: 1891.10
• IUPAC Name: N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CCC(C)(C)c3ccc4c(c3)N(c3cccc5oc6ccccc6c35)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c3B4c3cccc4c6c(n-5c34)C(C)(C)c3ccccc3-6)cc2)c2cc3c4c(c2)-n2c5c(c6cccc(c62)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C136H136B2N6O/c1-126(2,3)81-47-56-86(57-48-81)139(87-58-49-82(50-59-87)127(4,5)6)92-76-112-121-114(78-92)144-122-96(117-93-35-26-29-40-98(93)136(24,25)125(117)144)38-32-42-105(122)137(121)104-66-55-85(73-109(104)142(112)108-44-34-46-116-119(108)95-37-28-31-45-115(95)145-116)130(12,13)68-67-129(10,11)84-53-62-89(63-54-84)140(88-60-51-83(52-61-88)128(7,8)9)91-75-111-120-113(77-91)143-123-97(118-94-36-27-30-41-99(94)135(22,23)124(118)143)39-33-43-106(123)138(120)107-79-102-103(134(20,21)72-71-133(102,18)19)80-110(107)141(111)90-64-65-100-101(74-90)132(16,17)70-69-131(100,14)15/h26-66,73-80H,67-72H2,1-25H3
• InChIKey: WYRLIQKBJJNRKI-UHFFFAOYSA-N
• XLogP: 32.88
• TPSA: 35.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1892.25
LogP ≤ 5	32.88
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 N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine?

The IUPAC name of N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine (CID 174007366) is N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine.

What is the SMILES notation for N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine?

The canonical SMILES for N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CCC(C)(C)c3ccc4c(c3)N(c3cccc5oc6ccccc6c35)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c3B4c3cccc4c6c(n-5c34)C(C)(C)c3ccccc3-6)cc2)c2cc3c4c(c2)-n2c5c(c6cccc(c62)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine?

The InChIKey is WYRLIQKBJJNRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H136B2N6O/c1-126(2,3)81-47-56-86(57-48-81)139(87-58-49-82(50-59-87)127(4,5)6)92-76-112-121-114(78-92)144-122-96(117-93-35-26-29-40-98(93)136(24,25)125(117)144)38-32-42-105(122)137(121)104-66-55-85(73-109(104)142(112)108-44-34-46-116-119(108)95-37-28-31-45-115(95)145-116)130(12,13)68-67-129(10,11)84-53-62-89(63-54-84)140(88-60-51-83(52-61-88)128(7,8)9)91-75-111-120-113(77-91)143-123-97(118-94-36-27-30-41-99(94)135(22,23)124(118)143)39-33-43-106(123)138(120)107-79-102-103(134(20,21)72-71-133(102,18)19)80-110(107)141(111)90-64-65-100-101(74-90)132(16,17)70-69-131(100,14)15/h26-66,73-80H,67-72H2,1-25H3.

What are the key properties of N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine?

N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine has a molecular weight of 1892.25 g/mol, XLogP of 32.88, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-4,4,21,21,24,24-hexamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine is sourced from PubChem (CID 174007366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).