31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene

C56H60BN3O — CID 164771090

About 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene

31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene (PubChem CID 164771090) has the molecular formula C56H60BN3O and a molecular weight of 801.93 g/mol. Its IUPAC name is 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene.

Molecular Properties

• Compound Name: 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
• PubChem CID: 164771090
• Molecular Formula: C56H60BN3O
• Molecular Weight: 801.93 g/mol
• Exact Mass: 801.48
• IUPAC Name: 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1cccc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C56H60BN3O/c1-51(2,3)33-22-23-42-39(29-33)54(8)25-14-15-26-55(54,9)59(42)35-31-43-46-44(32-35)60-49-38(53(7)24-13-16-27-56(53,60)10)19-17-20-40(49)57(46)41-30-34(52(4,5)6)28-37-47(41)58(43)48-36-18-11-12-21-45(36)61-50(37)48/h11-12,17-23,28-32H,13-16,24-27H2,1-10H3
• InChIKey: WGLCJZRTDBMOOL-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	12.75
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 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The IUPAC name of 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene (CID 164771090) is 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene.

What is the SMILES notation for 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The canonical SMILES for 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1cccc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The InChIKey is WGLCJZRTDBMOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60BN3O/c1-51(2,3)33-22-23-42-39(29-33)54(8)25-14-15-26-55(54,9)59(42)35-31-43-46-44(32-35)60-49-38(53(7)24-13-16-27-56(53,60)10)19-17-20-40(49)57(46)41-30-34(52(4,5)6)28-37-47(41)58(43)48-36-18-11-12-21-45(36)61-50(37)48/h11-12,17-23,28-32H,13-16,24-27H2,1-10H3.

What are the key properties of 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene has a molecular weight of 801.93 g/mol, XLogP of 12.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene is sourced from PubChem (CID 164771090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).