6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C121H118B2N4O2 — CID 163973471

About 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 163973471) has the molecular formula C121H118B2N4O2 and a molecular weight of 1681.92 g/mol. Its IUPAC name is 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 163973471
• Molecular Formula: C121H118B2N4O2
• Molecular Weight: 1681.92 g/mol
• Exact Mass: 1680.94
• IUPAC Name: 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1c(oc4cc(C(C)(C)C)ccc14)B3c1cc3c(cc1N2c1c(-c2ccccc2)cc(C(C)(C)CCC(C)(C)c2ccc(N4c5cc(C)cc6c5B(c5cc7c(cc5N6c5c(-c6ccccc6)cccc5-c5ccccc5)C(C)(C)CCC7(C)C)c5oc6ccc(C(C)C)cc6c54)cc2)cc1-c1ccccc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C121H118B2N4O2/c1-74(2)81-48-55-105-92(66-81)112-114(128-105)123-97-70-93-95(120(16,17)60-58-118(93,12)13)72-99(97)126(109-87(77-36-25-20-26-37-77)46-35-47-88(109)78-38-27-21-28-39-78)103-64-76(4)63-102(108(103)123)125(112)86-52-49-82(50-53-86)116(8,9)56-57-117(10,11)84-67-90(79-40-29-22-30-41-79)110(91(68-84)80-42-31-23-32-43-80)127-100-73-96-94(119(14,15)59-61-121(96,18)19)71-98(100)122-107-101(62-75(3)65-104(107)127)124(85-44-33-24-34-45-85)111-89-54-51-83(115(5,6)7)69-106(89)129-113(111)122/h20-55,62-74H,56-61H2,1-19H3
• InChIKey: SSBCHBXVJHMZLH-UHFFFAOYSA-N
• XLogP: 29.78
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1681.92
LogP ≤ 5	29.78
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 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 163973471) is 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccccc1)c1c(oc4cc(C(C)(C)C)ccc14)B3c1cc3c(cc1N2c1c(-c2ccccc2)cc(C(C)(C)CCC(C)(C)c2ccc(N4c5cc(C)cc6c5B(c5cc7c(cc5N6c5c(-c6ccccc6)cccc5-c5ccccc5)C(C)(C)CCC7(C)C)c5oc6ccc(C(C)C)cc6c54)cc2)cc1-c1ccccc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is SSBCHBXVJHMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H118B2N4O2/c1-74(2)81-48-55-105-92(66-81)112-114(128-105)123-97-70-93-95(120(16,17)60-58-118(93,12)13)72-99(97)126(109-87(77-36-25-20-26-37-77)46-35-47-88(109)78-38-27-21-28-39-78)103-64-76(4)63-102(108(103)123)125(112)86-52-49-82(50-53-86)116(8,9)56-57-117(10,11)84-67-90(79-40-29-22-30-41-79)110(91(68-84)80-42-31-23-32-43-80)127-100-73-96-94(119(14,15)59-61-121(96,18)19)71-98(100)122-107-101(62-75(3)65-104(107)127)124(85-44-33-24-34-45-85)111-89-54-51-83(115(5,6)7)69-106(89)129-113(111)122/h20-55,62-74H,56-61H2,1-19H3.

What are the key properties of 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 1681.92 g/mol, XLogP of 29.78, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-17-[4-[5-[4-[17-(2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-7-propan-2-yl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-11-yl]phenyl]-2,5-dimethylhexan-2-yl]-2,6-diphenylphenyl]-14,21,21,24,24-pentamethyl-11-phenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 163973471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).