methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane

C33H45B — CID 59967268

IUPACmethyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane
SMILESCB(C1C2CCCC(c3ccccc3)C2C[C@H]1C)C1C2CCCC(c3ccccc3)C2C[C@H]1C
InChIInChI=1S/C33H45B/c1-22-20-30-26(24-12-6-4-7-13-24)16-10-18-28(30)32(22)34(3)33-23(2)21-31-27(17-11-19-29(31)33)25-14-8-5-9-15-25/h4-9,12-15,22-23,26-33H,10-11,16-21H2,1-3H3/t22-,23-,26?,27?,28?,29?,30?,31?,32?,33?/m1/s1
InChIKeyTVYTYAOJZBXTHJ-HMVHUXKMSA-N
MW452.54 g/mol
LogP9.33
Rot. Bonds4

About methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane

methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane (PubChem CID 59967268) has the molecular formula C33H45B and a molecular weight of 452.54 g/mol. Its IUPAC name is methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane.

Molecular Properties

Compound Namemethyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane
PubChem CID59967268
Molecular FormulaC33H45B
Molecular Weight452.54 g/mol
Exact Mass452.36
IUPAC Namemethyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane
SMILESCB(C1C2CCCC(c3ccccc3)C2C[C@H]1C)C1C2CCCC(c3ccccc3)C2C[C@H]1C
InChIInChI=1S/C33H45B/c1-22-20-30-26(24-12-6-4-7-13-24)16-10-18-28(30)32(22)34(3)33-23(2)21-31-27(17-11-19-29(31)33)25-14-8-5-9-15-25/h4-9,12-15,22-23,26-33H,10-11,16-21H2,1-3H3/t22-,23-,26?,27?,28?,29?,30?,31?,32?,33?/m1/s1
InChIKeyTVYTYAOJZBXTHJ-HMVHUXKMSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane with MolForge

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Related Compounds

1-Methyl-3-phenylindane
CID 22924
9,9'-Bifluorene
CID 137063
9H-Fluorene, 9-(9H-fluoren-9-ylidene)-
CID 136564
9H-Fluorene, 9-(1-methylethyl)-
CID 18696
9-Propyl-9H-fluorene
CID 178017
1-(1(2H)-Acenaphthylenylidene)-1,2-dihydroacenaphthylene
CID 5378633
9-dodecyl-9H-fluorene
CID 269812
1-Phenyl-3-(2-phenylpropyl)indan
CID 3019819
9-Benzylfluorene
CID 15296
2-(2H-acenaphthylen-1-ylidene)-1H-acenaphthylene
CID 75523
9,9'-Spirobi(9H-fluorene)
CID 135975
2,2'-Bi-9H-fluorene
CID 12530632

Frequently Asked Questions

What is the IUPAC name of methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane?
The IUPAC name of methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane (CID 59967268) is methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane.
What is the SMILES notation for methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane?
The canonical SMILES for methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane is CB(C1C2CCCC(c3ccccc3)C2C[C@H]1C)C1C2CCCC(c3ccccc3)C2C[C@H]1C.
What is the InChIKey of methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane?
The InChIKey is TVYTYAOJZBXTHJ-HMVHUXKMSA-N. The full InChI is InChI=1S/C33H45B/c1-22-20-30-26(24-12-6-4-7-13-24)16-10-18-28(30)32(22)34(3)33-23(2)21-31-27(17-11-19-29(31)33)25-14-8-5-9-15-25/h4-9,12-15,22-23,26-33H,10-11,16-21H2,1-3H3/t22-,23-,26?,27?,28?,29?,30?,31?,32?,33?/m1/s1.
What are the key properties of methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane?
methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane has a molecular weight of 452.54 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane is sourced from PubChem (CID 59967268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).