10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine

C126H122B2N6 — CID 174045819

About 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine

10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine (PubChem CID 174045819) has the molecular formula C126H122B2N6 and a molecular weight of 1742.03 g/mol. Its IUPAC name is 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine
• PubChem CID: 174045819
• Molecular Formula: C126H122B2N6
• Molecular Weight: 1742.03 g/mol
• Exact Mass: 1740.99
• IUPAC Name: 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)cc4c2B3c2ccc3c(c2N4c2ccccc2)c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)Cc3cccc(N4c5cccc6c5B(c5ccc(N(c7ccccc7)c7ccccc7)cc5C6(C)C)c5ccc6c(c54)c4ccccc4n6-c4ccc(C(C)(C)C)cc4)c3)cc2)cc1
• InChI: InChI=1S/C126H122B2N6/c1-119(2,3)81-47-56-90(57-48-81)130(91-58-49-82(50-59-91)120(4,5)6)96-65-67-104-101(78-96)126(20,21)102-75-86(123(13,14)15)76-112-116(102)128(104)106-69-72-110-114(118(106)133(112)89-40-29-24-30-41-89)98-74-85(122(10,11)12)55-70-108(98)132(110)93-62-53-84(54-63-93)124(16,17)79-80-35-33-42-94(73-80)134-111-46-34-44-99-115(111)127(103-66-64-95(77-100(103)125(99,18)19)129(87-36-25-22-26-37-87)88-38-27-23-28-39-88)105-68-71-109-113(117(105)134)97-43-31-32-45-107(97)131(109)92-60-51-83(52-61-92)121(7,8)9/h22-78H,79H2,1-21H3
• InChIKey: CYYNWXXIYVIPJJ-UHFFFAOYSA-N
• XLogP: 29.71
• TPSA: 22.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1742.03
LogP ≤ 5	29.71
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 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The IUPAC name of 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine (CID 174045819) is 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The canonical SMILES for 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)cc4c2B3c2ccc3c(c2N4c2ccccc2)c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)Cc3cccc(N4c5cccc6c5B(c5ccc(N(c7ccccc7)c7ccccc7)cc5C6(C)C)c5ccc6c(c54)c4ccccc4n6-c4ccc(C(C)(C)C)cc4)c3)cc2)cc1.

What is the InChIKey of 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The InChIKey is CYYNWXXIYVIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H122B2N6/c1-119(2,3)81-47-56-90(57-48-81)130(91-58-49-82(50-59-91)120(4,5)6)96-65-67-104-101(78-96)126(20,21)102-75-86(123(13,14)15)76-112-116(102)128(104)106-69-72-110-114(118(106)133(112)89-40-29-24-30-41-89)98-74-85(122(10,11)12)55-70-108(98)132(110)93-62-53-84(54-63-93)124(16,17)79-80-35-33-42-94(73-80)134-111-46-34-44-99-115(111)127(103-66-64-95(77-100(103)125(99,18)19)129(87-36-25-22-26-37-87)88-38-27-23-28-39-88)105-68-71-109-113(117(105)134)97-43-31-32-45-107(97)131(109)92-60-51-83(52-61-92)121(7,8)9/h22-78H,79H2,1-21H3.

What are the key properties of 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine?

10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine has a molecular weight of 1742.03 g/mol, XLogP of 29.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,18-ditert-butyl-N,N-bis(4-tert-butylphenyl)-6-[4-[1-[3-[6-(4-tert-butylphenyl)-21,21-dimethyl-24-(N-phenylanilino)-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-15-yl]phenyl]-2-methylpropan-2-yl]phenyl]-21,21-dimethyl-15-phenyl-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 174045819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).