25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene

C65H71BN2O — CID 167372565

About 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene

25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene (PubChem CID 167372565) has the molecular formula C65H71BN2O and a molecular weight of 907.11 g/mol. Its IUPAC name is 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167372565
• Molecular Formula: C65H71BN2O
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.57
• IUPAC Name: 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3oc4cc5c(cc4c31)C1(C)CCC5(C)C1)N2c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C65H71BN2O/c1-59(2,3)41-19-24-52-51(33-41)66-56-44-36-49-50(65(13)30-29-64(49,12)38-65)37-55(44)69-58(56)68(43-21-23-46-48(35-43)63(10,11)28-26-61(46,6)7)54-32-40(39-17-15-14-16-18-39)31-53(57(54)66)67(52)42-20-22-45-47(34-42)62(8,9)27-25-60(45,4)5/h14-24,31-37H,25-30,38H2,1-13H3
• InChIKey: MSMSLXZXJNPOOA-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	15.89
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 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene (CID 167372565) is 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3oc4cc5c(cc4c31)C1(C)CCC5(C)C1)N2c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The InChIKey is MSMSLXZXJNPOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H71BN2O/c1-59(2,3)41-19-24-52-51(33-41)66-56-44-36-49-50(65(13)30-29-64(49,12)38-65)37-55(44)69-58(56)68(43-21-23-46-48(35-43)63(10,11)28-26-61(46,6)7)54-32-40(39-17-15-14-16-18-39)31-53(57(54)66)67(52)42-20-22-45-47(34-42)62(8,9)27-25-60(45,4)5/h14-24,31-37H,25-30,38H2,1-13H3.

What are the key properties of 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene has a molecular weight of 907.11 g/mol, XLogP of 15.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-6,9-dimethyl-18-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167372565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).