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

C34H48BN — CID 59967271

IUPACN-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
SMILESC[C@@H]1CC2C(c3ccccc3)CCCC2C1B(C1C2CCCC(c3ccccc3)C2C[C@H]1C)N(C)C
InChIInChI=1S/C34H48BN/c1-23-21-31-27(25-13-7-5-8-14-25)17-11-19-29(31)33(23)35(36(3)4)34-24(2)22-32-28(18-12-20-30(32)34)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-34H,11-12,17-22H2,1-4H3/t23-,24-,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyOVNBTEKNKLYHKM-NHLILPKNSA-N
MW481.58 g/mol
LogP8.76
Rot. Bonds5

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

N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine (PubChem CID 59967271) has the molecular formula C34H48BN and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
PubChem CID59967271
Molecular FormulaC34H48BN
Molecular Weight481.58 g/mol
Exact Mass481.39
IUPAC NameN-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
SMILESC[C@@H]1CC2C(c3ccccc3)CCCC2C1B(C1C2CCCC(c3ccccc3)C2C[C@H]1C)N(C)C
InChIInChI=1S/C34H48BN/c1-23-21-31-27(25-13-7-5-8-14-25)17-11-19-29(31)33(23)35(36(3)4)34-24(2)22-32-28(18-12-20-30(32)34)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-34H,11-12,17-22H2,1-4H3/t23-,24-,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyOVNBTEKNKLYHKM-NHLILPKNSA-N
XLogP8.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[dimethylamino(9H-fluoren-9-yl)boranyl]-(9H-fluoren-9-yl)boranyl]-N-methylmethanamine
CID 11826984
1-propyl-9-(1-propyl-9H-fluoren-9-yl)-9H-fluorene
CID 91194213
1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide
CID 134837632
9-(6-Fluoren-9-ylidenedecan-5-ylidene)fluorene
CID 176428173
1-propan-2-yl-9-(1-propan-2-yl-9H-fluoren-9-yl)-9H-fluorene
CID 101929249
1-[1-(9H-fluoren-1-yl)oct-7-en-2-yl]-9H-fluorene
CID 19692117
1-[1-(9H-fluoren-1-yl)dec-9-en-2-yl]-9H-fluorene
CID 19692122
9-[6-(9H-fluoren-9-yl)decan-5-yl]-9H-fluorene
CID 19706030
9-[4-(9H-fluoren-9-yl)hexan-3-yl]-9H-fluorene
CID 19706039
9-[5-(9H-fluoren-9-yl)octan-4-yl]-9H-fluorene
CID 19706069
9-[9-(9H-fluoren-9-yl)hexadecan-8-yl]-9H-fluorene
CID 19706088
1-[1-(9H-fluoren-1-yl)hexyl]-9H-fluorene
CID 21254281

Frequently Asked Questions

What is the IUPAC name of N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine?
The IUPAC name of N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine (CID 59967271) is N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine.
What is the SMILES notation for N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine?
The canonical SMILES for N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine is C[C@@H]1CC2C(c3ccccc3)CCCC2C1B(C1C2CCCC(c3ccccc3)C2C[C@H]1C)N(C)C.
What is the InChIKey of N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine?
The InChIKey is OVNBTEKNKLYHKM-NHLILPKNSA-N. The full InChI is InChI=1S/C34H48BN/c1-23-21-31-27(25-13-7-5-8-14-25)17-11-19-29(31)33(23)35(36(3)4)34-24(2)22-32-28(18-12-20-30(32)34)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-34H,11-12,17-22H2,1-4H3/t23-,24-,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine?
N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine has a molecular weight of 481.58 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine is sourced from PubChem (CID 59967271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).