spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]

C49H27BN2 — CID 162427685

About spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]

spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene] (PubChem CID 162427685) has the molecular formula C49H27BN2 and a molecular weight of 654.58 g/mol. Its IUPAC name is spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene].

Molecular Properties

• Compound Name: spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]
• PubChem CID: 162427685
• Molecular Formula: C49H27BN2
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.23
• IUPAC Name: spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3c4c(c21)-n1c2ccccc2n2c5ccccc5c(c12)B4c1cccc2cccc-3c12
• InChI: InChI=1S/C49H27BN2/c1-5-20-36-29(15-1)30-16-2-6-21-37(30)49(36)38-22-7-3-17-31(38)34-27-35-32-19-11-13-28-14-12-23-39(43(28)32)50-45(35)47(44(34)49)52-42-26-10-9-25-41(42)51-40-24-8-4-18-33(40)46(50)48(51)52/h1-27H
• InChIKey: RDGPFGVPZABMEH-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	9.34
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 spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]?

The IUPAC name of spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene] (CID 162427685) is spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene].

What is the SMILES notation for spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]?

The canonical SMILES for spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3c4c(c21)-n1c2ccccc2n2c5ccccc5c(c12)B4c1cccc2cccc-3c12.

What is the InChIKey of spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]?

The InChIKey is RDGPFGVPZABMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27BN2/c1-5-20-36-29(15-1)30-16-2-6-21-37(30)49(36)38-22-7-3-17-31(38)34-27-35-32-19-11-13-28-14-12-23-39(43(28)32)50-45(35)47(44(34)49)52-42-26-10-9-25-41(42)51-40-24-8-4-18-33(40)46(50)48(51)52/h1-27H.

What are the key properties of spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]?

spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene] has a molecular weight of 654.58 g/mol, XLogP of 9.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene] is sourced from PubChem (CID 162427685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).