ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole

C93H73BN2O2 — CID 157136442

IUPACethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole
SMILESCC.CC1(C)OB(c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)c2)OC1(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1
InChIInChI=1S/C48H38BNO2.C43H29N.C2H6/c1-47(2)48(3,4)52-49(51-47)35-26-34(32-22-24-41-39-18-9-8-16-37(39)38-17-10-11-19-40(38)44(41)28-32)27-36(30-35)50-45-21-13-12-20-42(45)43-25-23-33(29-46(43)50)31-14-6-5-7-15-31;1-28-23-32(30-19-21-38-36-15-6-5-13-34(36)35-14-7-8-16-37(35)41(38)26-30)25-33(24-28)44-42-18-10-9-17-39(42)40-22-20-31(27-43(40)44)29-11-3-2-4-12-29;1-2/h5-30H,1-4H3;2-27H,1H3;1-2H3
InChIKeyAJRGMPLVNJLKCX-UHFFFAOYSA-N
MW1261.43 g/mol
LogP24.79
Rot. Bonds7

About ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole

ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole (PubChem CID 157136442) has the molecular formula C93H73BN2O2 and a molecular weight of 1261.43 g/mol. Its IUPAC name is ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole.

Molecular Properties

Compound Nameethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole
PubChem CID157136442
Molecular FormulaC93H73BN2O2
Molecular Weight1261.43 g/mol
Exact Mass1260.58
IUPAC Nameethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole
SMILESCC.CC1(C)OB(c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)c2)OC1(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1
InChIInChI=1S/C48H38BNO2.C43H29N.C2H6/c1-47(2)48(3,4)52-49(51-47)35-26-34(32-22-24-41-39-18-9-8-16-37(39)38-17-10-11-19-40(38)44(41)28-32)27-36(30-35)50-45-21-13-12-20-42(45)43-25-23-33(29-46(43)50)31-14-6-5-7-15-31;1-28-23-32(30-19-21-38-36-15-6-5-13-34(36)35-14-7-8-16-37(35)41(38)26-30)25-33(24-28)44-42-18-10-9-17-39(42)40-22-20-31(27-43(40)44)29-11-3-2-4-12-29;1-2/h5-30H,1-4H3;2-27H,1H3;1-2H3
InChIKeyAJRGMPLVNJLKCX-UHFFFAOYSA-N
XLogP24.79
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.43
LogP ≤ 524.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole?
The IUPAC name of ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole (CID 157136442) is ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole.
What is the SMILES notation for ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole?
The canonical SMILES for ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole is CC.CC1(C)OB(c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)c2)OC1(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1.
What is the InChIKey of ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole?
The InChIKey is AJRGMPLVNJLKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38BNO2.C43H29N.C2H6/c1-47(2)48(3,4)52-49(51-47)35-26-34(32-22-24-41-39-18-9-8-16-37(39)38-17-10-11-19-40(38)44(41)28-32)27-36(30-35)50-45-21-13-12-20-42(45)43-25-23-33(29-46(43)50)31-14-6-5-7-15-31;1-28-23-32(30-19-21-38-36-15-6-5-13-34(36)35-14-7-8-16-37(35)41(38)26-30)25-33(24-28)44-42-18-10-9-17-39(42)40-22-20-31(27-43(40)44)29-11-3-2-4-12-29;1-2/h5-30H,1-4H3;2-27H,1H3;1-2H3.
What are the key properties of ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole?
ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole has a molecular weight of 1261.43 g/mol, XLogP of 24.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole is sourced from PubChem (CID 157136442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).