(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol

C73H72BIN4O12S — CID 159965313

IUPAC(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O.Cc1ccc(-c2ccc(O)c(C)c2)c([N+](=O)[O-])c1.Cc1ccc(I)c([N+](=O)[O-])c1.Cc1ccc2c(c1)[nH]c1c(C)c(O)c(C)cc12.Cc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3cccc4ccccc34)ccc12
InChIInChI=1S/C24H19NO3S.C15H15NO.C14H13NO3.C13H19BO3.C7H6INO2/c1-15-10-11-19-20-12-13-22(16(2)24(20)25-21(19)14-15)28-29(26,27)23-9-5-7-17-6-3-4-8-18(17)23;1-8-4-5-11-12-7-9(2)15(17)10(3)14(12)16-13(11)6-8;1-9-3-5-12(13(7-9)15(17)18)11-4-6-14(16)10(2)8-11;1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-5-2-3-6(8)7(4-5)9(10)11/h3-14,25H,1-2H3;4-7,16-17H,1-3H3;3-8,16H,1-2H3;6-8,15H,1-5H3;2-4H,1H3
InChIKeyODVXOGIRDDBDPH-UHFFFAOYSA-N
MW1367.18 g/mol
LogP17.90
Rot. Bonds7

About (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol

(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol (PubChem CID 159965313) has the molecular formula C73H72BIN4O12S and a molecular weight of 1367.18 g/mol. Its IUPAC name is (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol.

Molecular Properties

Compound Name(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol
PubChem CID159965313
Molecular FormulaC73H72BIN4O12S
Molecular Weight1367.18 g/mol
Exact Mass1366.40
IUPAC Name(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O.Cc1ccc(-c2ccc(O)c(C)c2)c([N+](=O)[O-])c1.Cc1ccc(I)c([N+](=O)[O-])c1.Cc1ccc2c(c1)[nH]c1c(C)c(O)c(C)cc12.Cc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3cccc4ccccc34)ccc12
InChIInChI=1S/C24H19NO3S.C15H15NO.C14H13NO3.C13H19BO3.C7H6INO2/c1-15-10-11-19-20-12-13-22(16(2)24(20)25-21(19)14-15)28-29(26,27)23-9-5-7-17-6-3-4-8-18(17)23;1-8-4-5-11-12-7-9(2)15(17)10(3)14(12)16-13(11)6-8;1-9-3-5-12(13(7-9)15(17)18)11-4-6-14(16)10(2)8-11;1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-5-2-3-6(8)7(4-5)9(10)11/h3-14,25H,1-2H3;4-7,16-17H,1-3H3;3-8,16H,1-2H3;6-8,15H,1-5H3;2-4H,1H3
InChIKeyODVXOGIRDDBDPH-UHFFFAOYSA-N
XLogP17.90
TPSA240.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.18
LogP ≤ 517.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol?
The IUPAC name of (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol (CID 159965313) is (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol.
What is the SMILES notation for (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol?
The canonical SMILES for (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O.Cc1ccc(-c2ccc(O)c(C)c2)c([N+](=O)[O-])c1.Cc1ccc(I)c([N+](=O)[O-])c1.Cc1ccc2c(c1)[nH]c1c(C)c(O)c(C)cc12.Cc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3cccc4ccccc34)ccc12.
What is the InChIKey of (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol?
The InChIKey is ODVXOGIRDDBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S.C15H15NO.C14H13NO3.C13H19BO3.C7H6INO2/c1-15-10-11-19-20-12-13-22(16(2)24(20)25-21(19)14-15)28-29(26,27)23-9-5-7-17-6-3-4-8-18(17)23;1-8-4-5-11-12-7-9(2)15(17)10(3)14(12)16-13(11)6-8;1-9-3-5-12(13(7-9)15(17)18)11-4-6-14(16)10(2)8-11;1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-5-2-3-6(8)7(4-5)9(10)11/h3-14,25H,1-2H3;4-7,16-17H,1-3H3;3-8,16H,1-2H3;6-8,15H,1-5H3;2-4H,1H3.
What are the key properties of (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol?
(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol has a molecular weight of 1367.18 g/mol, XLogP of 17.90, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate;1-iodo-4-methyl-2-nitrobenzene;2-methyl-4-(4-methyl-2-nitrophenyl)phenol;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1,3,7-trimethyl-9H-carbazol-2-ol is sourced from PubChem (CID 159965313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).