33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]

C54H39BN2O — CID 174124292

About 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]

33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene] (PubChem CID 174124292) has the molecular formula C54H39BN2O and a molecular weight of 742.73 g/mol. Its IUPAC name is 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene].

Molecular Properties

• Compound Name: 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]
• PubChem CID: 174124292
• Molecular Formula: C54H39BN2O
• Molecular Weight: 742.73 g/mol
• Exact Mass: 742.32
• IUPAC Name: 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4C4(c5ccccc5-c5ccccc54)c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)oc1ccccc13
• InChI: InChI=1S/C54H39BN2O/c1-32-28-40-38-31-50-39(37-16-7-12-23-49(37)58-50)30-47(38)57(34-26-24-33(25-27-34)53(2,3)4)55-45-21-13-20-44-52(45)56(48(29-32)51(40)55)46-22-11-10-19-43(46)54(44)41-17-8-5-14-35(41)36-15-6-9-18-42(36)54/h5-31H,1-4H3
• InChIKey: RFTMQZLUJMRZAA-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.73
LogP ≤ 5	12.58
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 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]?

The IUPAC name of 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene] (CID 174124292) is 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene].

What is the SMILES notation for 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]?

The canonical SMILES for 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene] is Cc1cc2c3c(c1)N1c4ccccc4C4(c5ccccc5-c5ccccc54)c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)oc1ccccc13.

What is the InChIKey of 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]?

The InChIKey is RFTMQZLUJMRZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39BN2O/c1-32-28-40-38-31-50-39(37-16-7-12-23-49(37)58-50)30-47(38)57(34-26-24-33(25-27-34)53(2,3)4)55-45-21-13-20-44-52(45)56(48(29-32)51(40)55)46-22-11-10-19-43(46)54(44)41-17-8-5-14-35(41)36-15-6-9-18-42(36)54/h5-31H,1-4H3.

What are the key properties of 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]?

33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene] has a molecular weight of 742.73 g/mol, XLogP of 12.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene] is sourced from PubChem (CID 174124292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).