5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]

C46H42BN — CID 153311890

About 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]

5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine] (PubChem CID 153311890) has the molecular formula C46H42BN and a molecular weight of 619.66 g/mol. Its IUPAC name is 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine].

Molecular Properties

• Compound Name: 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]
• PubChem CID: 153311890
• Molecular Formula: C46H42BN
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.34
• IUPAC Name: 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3C3(c4ccccc42)c2ccccc2-n2c4ccccc4c4cccc3c42)c(C(C)C)c1
• InChI: InChI=1S/C46H42BN/c1-28(2)31-26-34(29(3)4)44(35(27-31)30(5)6)47-40-22-11-8-18-36(40)46(37-19-9-12-23-41(37)47)38-20-10-14-25-43(38)48-42-24-13-7-16-32(42)33-17-15-21-39(46)45(33)48/h7-30H,1-6H3
• InChIKey: GHPFCTCRLLYHJQ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]?

The IUPAC name of 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine] (CID 153311890) is 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine].

What is the SMILES notation for 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]?

The canonical SMILES for 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine] is CC(C)c1cc(C(C)C)c(B2c3ccccc3C3(c4ccccc42)c2ccccc2-n2c4ccccc4c4cccc3c42)c(C(C)C)c1.

What is the InChIKey of 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]?

The InChIKey is GHPFCTCRLLYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42BN/c1-28(2)31-26-34(29(3)4)44(35(27-31)30(5)6)47-40-22-11-8-18-36(40)46(37-19-9-12-23-41(37)47)38-20-10-14-25-43(38)48-42-24-13-7-16-32(42)33-17-15-21-39(46)45(33)48/h7-30H,1-6H3.

What are the key properties of 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]?

5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine] has a molecular weight of 619.66 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine] is sourced from PubChem (CID 153311890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).