[2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol

C41H48N2O2Sn — CID 11585728

IUPAC[2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
SMILESC=Cc1ccc(C2c3ccc(C(O)c4ccc(C)cc4)n3[Sn](CCCC)(CCCC)n3c(C(O)c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C33H30N2O2.2C4H9.Sn/c1-4-23-9-15-24(16-10-23)31(27-17-19-29(34-27)32(36)25-11-5-21(2)6-12-25)28-18-20-30(35-28)33(37)26-13-7-22(3)8-14-26;2*1-3-4-2;/h4-20,31-33,36-37H,1H2,2-3H3;2*1,3-4H2,2H3;/q-2;;;+2
InChIKeyXFNRHGHBWWTWHS-UHFFFAOYSA-N
MW719.56 g/mol
LogP9.65
Rot. Bonds12

About [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol

[2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol (PubChem CID 11585728) has the molecular formula C41H48N2O2Sn and a molecular weight of 719.56 g/mol. Its IUPAC name is [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
PubChem CID11585728
Molecular FormulaC41H48N2O2Sn
Molecular Weight719.56 g/mol
Exact Mass720.27
IUPAC Name[2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
SMILESC=Cc1ccc(C2c3ccc(C(O)c4ccc(C)cc4)n3[Sn](CCCC)(CCCC)n3c(C(O)c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C33H30N2O2.2C4H9.Sn/c1-4-23-9-15-24(16-10-23)31(27-17-19-29(34-27)32(36)25-11-5-21(2)6-12-25)28-18-20-30(35-28)33(37)26-13-7-22(3)8-14-26;2*1-3-4-2;/h4-20,31-33,36-37H,1H2,2-3H3;2*1,3-4H2,2H3;/q-2;;;+2
InChIKeyXFNRHGHBWWTWHS-UHFFFAOYSA-N
XLogP9.65
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.56
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol with MolForge

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Related Compounds

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[5-[[5-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanol
CID 11801916
1-[6-[Hydroxy-bis(4-methylphenyl)methyl]-2-pyridinyl]-2-phenylethanol
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[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
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[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
CID 10813926
[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol
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CID 23135808
6-[4-(Hydroxymethyl)phenyl]hexane-2,4-diol;iridium;bis(2-phenylquinoline)
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[7-(4-Tert-butylphenyl)-12-(4-methylphenyl)-17-phenyl-23,24-diaza-2,22-diazoniaheptacyclo[11.9.1.11,8.02,6.016,23.018,22.011,24]tetracosa-2,4,6,8,10,13,15,17,19,21-decaen-3-yl]-(4-ethylphenyl)methanol
CID 57628283

Frequently Asked Questions

What is the IUPAC name of [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol?
The IUPAC name of [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol (CID 11585728) is [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol is C=Cc1ccc(C2c3ccc(C(O)c4ccc(C)cc4)n3[Sn](CCCC)(CCCC)n3c(C(O)c4ccc(C)cc4)ccc32)cc1.
What is the InChIKey of [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol?
The InChIKey is XFNRHGHBWWTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2.2C4H9.Sn/c1-4-23-9-15-24(16-10-23)31(27-17-19-29(34-27)32(36)25-11-5-21(2)6-12-25)28-18-20-30(35-28)33(37)26-13-7-22(3)8-14-26;2*1-3-4-2;/h4-20,31-33,36-37H,1H2,2-3H3;2*1,3-4H2,2H3;/q-2;;;+2.
What are the key properties of [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol?
[2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol has a molecular weight of 719.56 g/mol, XLogP of 9.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 11585728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).