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

C40H48N2O2Sn — CID 11686276

IUPAC[2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
SMILESCCCC[Sn]1(CCCC)n2c(C(O)c3ccc(C)cc3)ccc2C(c2ccc(C)cc2)c2ccc(C(O)c3ccc(C)cc3)n21
InChIInChI=1S/C32H30N2O2.2C4H9.Sn/c1-20-4-10-23(11-5-20)30(26-16-18-28(33-26)31(35)24-12-6-21(2)7-13-24)27-17-19-29(34-27)32(36)25-14-8-22(3)9-15-25;2*1-3-4-2;/h4-19,30-32,35-36H,1-3H3;2*1,3-4H2,2H3;/q-2;;;+2
InChIKeyLLWQGYDFQJYSQA-UHFFFAOYSA-N
MW707.55 g/mol
LogP9.31
Rot. Bonds11

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

[2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol (PubChem CID 11686276) has the molecular formula C40H48N2O2Sn and a molecular weight of 707.55 g/mol. Its IUPAC name is [2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
PubChem CID11686276
Molecular FormulaC40H48N2O2Sn
Molecular Weight707.55 g/mol
Exact Mass708.27
IUPAC Name[2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
SMILESCCCC[Sn]1(CCCC)n2c(C(O)c3ccc(C)cc3)ccc2C(c2ccc(C)cc2)c2ccc(C(O)c3ccc(C)cc3)n21
InChIInChI=1S/C32H30N2O2.2C4H9.Sn/c1-20-4-10-23(11-5-20)30(26-16-18-28(33-26)31(35)24-12-6-21(2)7-13-24)27-17-19-29(34-27)32(36)25-14-8-22(3)9-15-25;2*1-3-4-2;/h4-19,30-32,35-36H,1-3H3;2*1,3-4H2,2H3;/q-2;;;+2
InChIKeyLLWQGYDFQJYSQA-UHFFFAOYSA-N
XLogP9.31
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.55
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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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gold(3+);(1Z,10Z,14Z)-5,10,15,20-tetraphenylporphyrin-22,23,24-triid-5-ol
CID 11768013
(5-Hydroxy-10,15,20-triphenylporphyrinato)nickel(II)
CID 139179806
Methanol;nickel(2+);10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,20-diylium-21,22,23,24-tetraid-5-ol
CID 168334431
[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
CID 101228900
[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
CID 10552572
[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
CID 15230205
1,1-Bis(6-phenylpyridine-2-yl)methanol
CID 23135808
6-[4-(Hydroxymethyl)phenyl]hexane-2,4-diol;iridium;bis(2-phenylquinoline)
CID 57610370
[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-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol (CID 11686276) is [2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol is CCCC[Sn]1(CCCC)n2c(C(O)c3ccc(C)cc3)ccc2C(c2ccc(C)cc2)c2ccc(C(O)c3ccc(C)cc3)n21.
What is the InChIKey of [2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol?
The InChIKey is LLWQGYDFQJYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2.2C4H9.Sn/c1-20-4-10-23(11-5-20)30(26-16-18-28(33-26)31(35)24-12-6-21(2)7-13-24)27-17-19-29(34-27)32(36)25-14-8-22(3)9-15-25;2*1-3-4-2;/h4-19,30-32,35-36H,1-3H3;2*1,3-4H2,2H3;/q-2;;;+2.
What are the key properties of [2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol?
[2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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 707.55 g/mol, XLogP of 9.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-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 11686276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).