21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]

C53H33BN2 — CID 177289460

About 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]

21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene] (PubChem CID 177289460) has the molecular formula C53H33BN2 and a molecular weight of 708.67 g/mol. Its IUPAC name is 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]
• PubChem CID: 177289460
• Molecular Formula: C53H33BN2
• Molecular Weight: 708.67 g/mol
• Exact Mass: 708.27
• IUPAC Name: 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]
• SMILES: Cc1ccc2c3c1c1c(C)ccc4c1n3-c1c(ccc3c1B2c1cccc2c(-c5ccccc5)c(-c5ccccc5)n-3c12)C41c2ccccc2-c2ccccc21
• InChI: InChI=1S/C53H33BN2/c1-30-24-26-39-50-44(30)45-31(2)25-28-42-52(45)56(50)51-40(53(39)37-21-11-9-18-34(37)35-19-10-12-22-38(35)53)27-29-43-47(51)54(42)41-23-13-20-36-46(32-14-5-3-6-15-32)48(55(43)49(36)41)33-16-7-4-8-17-33/h3-29H,1-2H3
• InChIKey: RXFKCUMOKKUBKN-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]?

The IUPAC name of 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene] (CID 177289460) is 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene].

What is the SMILES notation for 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]?

The canonical SMILES for 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene] is Cc1ccc2c3c1c1c(C)ccc4c1n3-c1c(ccc3c1B2c1cccc2c(-c5ccccc5)c(-c5ccccc5)n-3c12)C41c2ccccc2-c2ccccc21.

What is the InChIKey of 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]?

The InChIKey is RXFKCUMOKKUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33BN2/c1-30-24-26-39-50-44(30)45-31(2)25-28-42-52(45)56(50)51-40(53(39)37-21-11-9-18-34(37)35-19-10-12-22-38(35)53)27-29-43-47(51)54(42)41-23-13-20-36-46(32-14-5-3-6-15-32)48(55(43)49(36)41)33-16-7-4-8-17-33/h3-29H,1-2H3.

What are the key properties of 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]?

21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene] has a molecular weight of 708.67 g/mol, XLogP of 10.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene] is sourced from PubChem (CID 177289460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).