16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene

C58H63BN2O — CID 171579317

About 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene

16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene (PubChem CID 171579317) has the molecular formula C58H63BN2O and a molecular weight of 814.97 g/mol. Its IUPAC name is 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene
• PubChem CID: 171579317
• Molecular Formula: C58H63BN2O
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.50
• IUPAC Name: 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1oc3cc4c(cc3c1N2c1cccc2c1-c1ccccc1C21CCCCC1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C58H63BN2O/c1-53(2,3)35-31-45-49-46(32-35)61-51-40(56(8)25-15-16-26-57(56,61)9)22-17-23-43(51)59(49)52-50(37-33-41-42(34-47(37)62-52)55(6,7)30-29-54(41,4)5)60(45)44-24-18-21-39-48(44)36-19-11-12-20-38(36)58(39)27-13-10-14-28-58/h11-12,17-24,31-34H,10,13-16,25-30H2,1-9H3
• InChIKey: ADEVCTDNTVFQGA-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	13.66
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 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene?

The IUPAC name of 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene (CID 171579317) is 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene.

What is the SMILES notation for 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene?

The canonical SMILES for 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1oc3cc4c(cc3c1N2c1cccc2c1-c1ccccc1C21CCCCC1)C(C)(C)CCC4(C)C.

What is the InChIKey of 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene?

The InChIKey is ADEVCTDNTVFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63BN2O/c1-53(2,3)35-31-45-49-46(32-35)61-51-40(56(8)25-15-16-26-57(56,61)9)22-17-23-43(51)59(49)52-50(37-33-41-42(34-47(37)62-52)55(6,7)30-29-54(41,4)5)60(45)44-24-18-21-39-48(44)36-19-11-12-20-38(36)58(39)27-13-10-14-28-58/h11-12,17-24,31-34H,10,13-16,25-30H2,1-9H3.

What are the key properties of 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene?

16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene has a molecular weight of 814.97 g/mol, XLogP of 13.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene is sourced from PubChem (CID 171579317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).