30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene

C59H57BN2O — CID 169279734

About 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene

30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene (PubChem CID 169279734) has the molecular formula C59H57BN2O and a molecular weight of 820.93 g/mol. Its IUPAC name is 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene.

Molecular Properties

• Compound Name: 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene
• PubChem CID: 169279734
• Molecular Formula: C59H57BN2O
• Molecular Weight: 820.93 g/mol
• Exact Mass: 820.46
• IUPAC Name: 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc3c4c(c2)-n2c5ccccc5n5c6c(ccc7c8ccccc8oc76)c(c25)B4c2cc(C(C)(C)C)cc4cc(C(C)(C)C)cc-3c24)c(C(C)C)c1
• InChI: InChI=1S/C59H57BN2O/c1-31(2)34-25-42(32(3)4)51(43(26-34)33(5)6)36-27-45-44-29-37(58(7,8)9)23-35-24-38(59(10,11)12)30-46(52(35)44)60-53(45)49(28-36)61-47-18-14-15-19-48(47)62-55-41(54(60)57(61)62)22-21-40-39-17-13-16-20-50(39)63-56(40)55/h13-33H,1-12H3
• InChIKey: XQDWSIMQNSLAQQ-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 22.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.93
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene?

The IUPAC name of 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene (CID 169279734) is 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene.

What is the SMILES notation for 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene?

The canonical SMILES for 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene is CC(C)c1cc(C(C)C)c(-c2cc3c4c(c2)-n2c5ccccc5n5c6c(ccc7c8ccccc8oc76)c(c25)B4c2cc(C(C)(C)C)cc4cc(C(C)(C)C)cc-3c24)c(C(C)C)c1.

What is the InChIKey of 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene?

The InChIKey is XQDWSIMQNSLAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2O/c1-31(2)34-25-42(32(3)4)51(43(26-34)33(5)6)36-27-45-44-29-37(58(7,8)9)23-35-24-38(59(10,11)12)30-46(52(35)44)60-53(45)49(28-36)61-47-18-14-15-19-48(47)62-55-41(54(60)57(61)62)22-21-40-39-17-13-16-20-50(39)63-56(40)55/h13-33H,1-12H3.

What are the key properties of 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene?

30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene has a molecular weight of 820.93 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene is sourced from PubChem (CID 169279734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).