15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene

C68H87BN2O — CID 167385188

About 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene

15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene (PubChem CID 167385188) has the molecular formula C68H87BN2O and a molecular weight of 959.27 g/mol. Its IUPAC name is 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene.

Molecular Properties

• Compound Name: 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene
• PubChem CID: 167385188
• Molecular Formula: C68H87BN2O
• Molecular Weight: 959.27 g/mol
• Exact Mass: 958.69
• IUPAC Name: 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene
• SMILES: CC1=C(C2=CC3=C4B(C5=C(CC(C(C)(C)C)C=C5)N3C3C=C5C(=CC3C)C(C)(C)CCC5(C)C)c3oc5cc6c(cc5c3N(C3=CC5C(C=C3)C(C)(C)CCC5(C)C)C4C2)C2(C)CCC6(C)CC2)CCC=C1
• InChI: InChI=1S/C68H87BN2O/c1-40-18-16-17-19-45(40)42-33-56-59-57(34-42)71(54-38-50-48(32-41(54)2)64(8,9)26-27-66(50,12)13)55-35-43(62(3,4)5)20-23-53(55)69(59)61-60(70(56)44-21-22-47-49(36-44)65(10,11)25-24-63(47,6)7)46-37-51-52(39-58(46)72-61)68(15)30-28-67(51,14)29-31-68/h16,18,20-23,32,34,36-39,41,43,47,49,54,56H,17,19,24-31,33,35H2,1-15H3
• InChIKey: PNVFGHQCQSCYQI-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.27
LogP ≤ 5	17.20
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 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene?

The IUPAC name of 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene (CID 167385188) is 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene.

What is the SMILES notation for 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene?

The canonical SMILES for 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene is CC1=C(C2=CC3=C4B(C5=C(CC(C(C)(C)C)C=C5)N3C3C=C5C(=CC3C)C(C)(C)CCC5(C)C)c3oc5cc6c(cc5c3N(C3=CC5C(C=C3)C(C)(C)CCC5(C)C)C4C2)C2(C)CCC6(C)CC2)CCC=C1.

What is the InChIKey of 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene?

The InChIKey is PNVFGHQCQSCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H87BN2O/c1-40-18-16-17-19-45(40)42-33-56-59-57(34-42)71(54-38-50-48(32-41(54)2)64(8,9)26-27-66(50,12)13)55-35-43(62(3,4)5)20-23-53(55)69(59)61-60(70(56)44-21-22-47-49(36-44)65(10,11)25-24-63(47,6)7)46-37-51-52(39-58(46)72-61)68(15)30-28-67(51,14)29-31-68/h16,18,20-23,32,34,36-39,41,43,47,49,54,56H,17,19,24-31,33,35H2,1-15H3.

What are the key properties of 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene?

15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene has a molecular weight of 959.27 g/mol, XLogP of 17.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-1,25-dimethyl-9-(2-methylcyclohexa-1,3-dien-1-yl)-12-(3,5,5,8,8-pentamethyl-2,3,6,7-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),9,11(30),13(18),16,22-octaene is sourced from PubChem (CID 167385188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).