2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C80H98B2N6O9 — CID 160769096

IUPAC2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C40H48BN3O4.C28H32N2O3.C12H18BNO2/c1-9-43(10-2)29-21-23-33-35(25-29)46-36-26-30(44(11-3)12-4)22-24-34(36)37(33)31-15-13-14-16-32(31)38(45)42-28-19-17-27(18-20-28)41-47-39(5,6)40(7,8)48-41;1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h13-26,37H,9-12H2,1-8H3,(H,42,45);9-18,27H,5-8H2,1-4H3,(H,31,32);5-8H,14H2,1-4H3
InChIKeyRZBNPHVDFPTUAS-UHFFFAOYSA-N
MW1309.32 g/mol
LogP16.15
Rot. Bonds19

About 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160769096) has the molecular formula C80H98B2N6O9 and a molecular weight of 1309.32 g/mol. Its IUPAC name is 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID160769096
Molecular FormulaC80H98B2N6O9
Molecular Weight1309.32 g/mol
Exact Mass1308.76
IUPAC Name2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C40H48BN3O4.C28H32N2O3.C12H18BNO2/c1-9-43(10-2)29-21-23-33-35(25-29)46-36-26-30(44(11-3)12-4)22-24-34(36)37(33)31-15-13-14-16-32(31)38(45)42-28-19-17-27(18-20-28)41-47-39(5,6)40(7,8)48-41;1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h13-26,37H,9-12H2,1-8H3,(H,42,45);9-18,27H,5-8H2,1-4H3,(H,31,32);5-8H,14H2,1-4H3
InChIKeyRZBNPHVDFPTUAS-UHFFFAOYSA-N
XLogP16.15
TPSA160.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.32
LogP ≤ 516.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
CID 90993350
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 163635299
[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
CID 90356959
3-amino-N-[4-(diethylamino)phenyl]-2-methylbenzamide
CID 28723308
methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
CID 57187676
trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 139607722
N-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 140776472
N-[4-(diethylamino)phenyl]-2-iodo-3-methylbenzamide
CID 55685027
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
CID 70402921

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160769096) is 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)O.
What is the InChIKey of 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is RZBNPHVDFPTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48BN3O4.C28H32N2O3.C12H18BNO2/c1-9-43(10-2)29-21-23-33-35(25-29)46-36-26-30(44(11-3)12-4)22-24-34(36)37(33)31-15-13-14-16-32(31)38(45)42-28-19-17-27(18-20-28)41-47-39(5,6)40(7,8)48-41;1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h13-26,37H,9-12H2,1-8H3,(H,42,45);9-18,27H,5-8H2,1-4H3,(H,31,32);5-8H,14H2,1-4H3.
What are the key properties of 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1309.32 g/mol, XLogP of 16.15, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160769096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).