20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

C63H60BN3O — CID 164769839

About 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 164769839) has the molecular formula C63H60BN3O and a molecular weight of 886.01 g/mol. Its IUPAC name is 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 164769839
• Molecular Formula: C63H60BN3O
• Molecular Weight: 886.01 g/mol
• Exact Mass: 885.48
• IUPAC Name: 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c(n-3c12)-c1ccccc1C4(C)C
• InChI: InChI=1S/C63H60BN3O/c1-59(2,3)37-28-30-48-45(33-37)62(9)31-15-16-32-63(62,10)67(48)39-35-51-55-52(36-39)66-56-43(54-57(66)42-20-11-13-23-44(42)61(54,7)8)22-17-24-47(56)64(55)46-29-27-38(60(4,5)6)34-50(46)65(51)49-25-18-21-41-40-19-12-14-26-53(40)68-58(41)49/h11-14,17-30,33-36H,15-16,31-32H2,1-10H3
• InChIKey: LRFFYXQPDRMGPS-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.01
LogP ≤ 5	14.79
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 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (CID 164769839) is 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c(n-3c12)-c1ccccc1C4(C)C.

What is the InChIKey of 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is LRFFYXQPDRMGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60BN3O/c1-59(2,3)37-28-30-48-45(33-37)62(9)31-15-16-32-63(62,10)67(48)39-35-51-55-52(36-39)66-56-43(54-57(66)42-20-11-13-23-44(42)61(54,7)8)22-17-24-47(56)64(55)46-29-27-38(60(4,5)6)34-50(46)65(51)49-25-18-21-41-40-19-12-14-26-53(40)68-58(41)49/h11-14,17-30,33-36H,15-16,31-32H2,1-10H3.

What are the key properties of 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 886.01 g/mol, XLogP of 14.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 164769839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).