3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C29H28BNO2S — CID 168832637

IUPAC3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILES[2H]c1c([2H])c2c(c([2H])c1B1OC(C)(C)C(C)(C)O1)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c1c([2H])c([2H])c([2H])c3c4c5c([2H])c([2H])c([2H])c([2H])c5sc4n-2c13
InChIInChI=1S/C29H28BNO2S/c1-27(2)20-12-9-11-19-24-18-10-7-8-13-23(18)34-26(24)31(25(19)20)22-15-14-17(16-21(22)27)30-32-28(3,4)29(5,6)33-30/h7-16H,1-6H3/i1D3,2D3,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D
InChIKeyXKLNRIBIQGZRFK-XEDQQXQWSA-N
MW481.52 g/mol
LogP6.94
Rot. Bonds3

About 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 168832637) has the molecular formula C29H28BNO2S and a molecular weight of 481.52 g/mol. Its IUPAC name is 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
PubChem CID168832637
Molecular FormulaC29H28BNO2S
Molecular Weight481.52 g/mol
Exact Mass481.29
IUPAC Name3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILES[2H]c1c([2H])c2c(c([2H])c1B1OC(C)(C)C(C)(C)O1)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c1c([2H])c([2H])c([2H])c3c4c5c([2H])c([2H])c([2H])c([2H])c5sc4n-2c13
InChIInChI=1S/C29H28BNO2S/c1-27(2)20-12-9-11-19-24-18-10-7-8-13-23(18)34-26(24)31(25(19)20)22-15-14-17(16-21(22)27)30-32-28(3,4)29(5,6)33-30/h7-16H,1-6H3/i1D3,2D3,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D
InChIKeyXKLNRIBIQGZRFK-XEDQQXQWSA-N
XLogP6.94
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane
CID 171731247
1,2,3,4,5,6,8-heptadeuterio-9-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 177280461
2-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177107346
2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176735081
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177107419
4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,2-dioxaborolane
CID 168748563
2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile
CID 123298951
12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165055898
(2,3,4,5,6-pentadeuteriophenyl)-diphenyl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171467542
4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 156612454
2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138376291
4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 171731224

Frequently Asked Questions

What is the IUPAC name of 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 168832637) is 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is [2H]c1c([2H])c2c(c([2H])c1B1OC(C)(C)C(C)(C)O1)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c1c([2H])c([2H])c([2H])c3c4c5c([2H])c([2H])c([2H])c([2H])c5sc4n-2c13.
What is the InChIKey of 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is XKLNRIBIQGZRFK-XEDQQXQWSA-N. The full InChI is InChI=1S/C29H28BNO2S/c1-27(2)20-12-9-11-19-24-18-10-7-8-13-23(18)34-26(24)31(25(19)20)22-15-14-17(16-21(22)27)30-32-28(3,4)29(5,6)33-30/h7-16H,1-6H3/i1D3,2D3,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D.
What are the key properties of 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 481.52 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,10,11,12,16,17,18,19-decadeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,8-bis(trideuteriomethyl)-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 168832637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).