12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene

C67H68BN3O — CID 164770040

About 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene

12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene (PubChem CID 164770040) has the molecular formula C67H68BN3O and a molecular weight of 942.11 g/mol. Its IUPAC name is 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene.

Molecular Properties

• Compound Name: 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene
• PubChem CID: 164770040
• Molecular Formula: C67H68BN3O
• Molecular Weight: 942.11 g/mol
• Exact Mass: 941.55
• IUPAC Name: 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cccc2c1oc1ccccc12)-c1ccccc1C4(C)C
• InChI: InChI=1S/C67H68BN3O/c1-62(2,3)39-27-30-51-48(34-39)66(12)31-18-19-32-67(66,13)71(51)42-28-29-49-53(38-42)69(52-25-20-23-44-43-21-15-17-26-56(43)72-60(44)52)54-36-41(64(7,8)9)37-55-58(54)68(49)50-35-40(63(4,5)6)33-46-57-45-22-14-16-24-47(45)65(10,11)61(57)70(55)59(46)50/h14-17,20-30,33-38H,18-19,31-32H2,1-13H3
• InChIKey: WZLUBOBSJPFBDO-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.11
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene?

The IUPAC name of 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene (CID 164770040) is 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene.

What is the SMILES notation for 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene?

The canonical SMILES for 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene is CC(C)(C)c1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cccc2c1oc1ccccc12)-c1ccccc1C4(C)C.

What is the InChIKey of 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene?

The InChIKey is WZLUBOBSJPFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68BN3O/c1-62(2,3)39-27-30-51-48(34-39)66(12)31-18-19-32-67(66,13)71(51)42-28-29-49-53(38-42)69(52-25-20-23-44-43-21-15-17-26-56(43)72-60(44)52)54-36-41(64(7,8)9)37-55-58(54)68(49)50-35-40(63(4,5)6)33-46-57-45-22-14-16-24-47(45)65(10,11)61(57)70(55)59(46)50/h14-17,20-30,33-38H,18-19,31-32H2,1-13H3.

What are the key properties of 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene?

12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene has a molecular weight of 942.11 g/mol, XLogP of 16.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,27-ditert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaene is sourced from PubChem (CID 164770040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).