3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene

C37H35B — CID 169288350

IUPAC3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
SMILESCC(C)c1cc(C(C)C)c2ccc3c4c(cc5ccc1c2c53)B(c1ccccc1)c1ccccc1C4(C)C
InChIInChI=1S/C37H35B/c1-22(2)29-21-30(23(3)4)27-18-19-28-34-24(16-17-26(29)35(27)34)20-33-36(28)37(5,6)31-14-10-11-15-32(31)38(33)25-12-8-7-9-13-25/h7-23H,1-6H3
InChIKeyAGGZADAFVBVSJJ-UHFFFAOYSA-N
MW490.50 g/mol
LogP7.99
Rot. Bonds3

About 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene

3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene (PubChem CID 169288350) has the molecular formula C37H35B and a molecular weight of 490.50 g/mol. Its IUPAC name is 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
PubChem CID169288350
Molecular FormulaC37H35B
Molecular Weight490.50 g/mol
Exact Mass490.28
IUPAC Name3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
SMILESCC(C)c1cc(C(C)C)c2ccc3c4c(cc5ccc1c2c53)B(c1ccccc1)c1ccccc1C4(C)C
InChIInChI=1S/C37H35B/c1-22(2)29-21-30(23(3)4)27-18-19-28-34-24(16-17-26(29)35(27)34)20-33-36(28)37(5,6)31-14-10-11-15-32(31)38(33)25-12-8-7-9-13-25/h7-23H,1-6H3
InChIKeyAGGZADAFVBVSJJ-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
The IUPAC name of 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene (CID 169288350) is 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene.
What is the SMILES notation for 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
The canonical SMILES for 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene is CC(C)c1cc(C(C)C)c2ccc3c4c(cc5ccc1c2c53)B(c1ccccc1)c1ccccc1C4(C)C.
What is the InChIKey of 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
The InChIKey is AGGZADAFVBVSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35B/c1-22(2)29-21-30(23(3)4)27-18-19-28-34-24(16-17-26(29)35(27)34)20-33-36(28)37(5,6)31-14-10-11-15-32(31)38(33)25-12-8-7-9-13-25/h7-23H,1-6H3.
What are the key properties of 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene has a molecular weight of 490.50 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene is sourced from PubChem (CID 169288350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).