(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride

C92H63BF4O6S — CID 158002128

IUPAC(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride
SMILESCO.F.O=S(=O)(Oc1cc2ccccc2c2c1-c1ccccc1C2(c1ccccc1)c1ccccc1)C(F)(F)F.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc5ccc6cccc7ccc4c5c67)cc4ccccc4c32)cc1
InChIInChI=1S/C45H28.C30H19F3O3S.C16H11BO2.CH4O.FH/c1-3-15-33(16-4-1)45(34-17-5-2-6-18-34)40-21-10-9-20-38(40)43-39(28-32-12-7-8-19-35(32)44(43)45)36-26-24-31-23-22-29-13-11-14-30-25-27-37(36)42(31)41(29)30;31-30(32,33)37(34,35)36-26-19-20-11-7-8-16-23(20)28-27(26)24-17-9-10-18-25(24)29(28,21-12-3-1-4-13-21)22-14-5-2-6-15-22;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2;/h1-28H;1-19H;1-9,18-19H;2H,1H3;1H
InChIKeyFDVZPWWPIOVFQZ-UHFFFAOYSA-N
MW1383.38 g/mol
LogP21.22
Rot. Bonds8

About (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride

(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride (PubChem CID 158002128) has the molecular formula C92H63BF4O6S and a molecular weight of 1383.38 g/mol. Its IUPAC name is (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride.

Molecular Properties

Compound Name(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride
PubChem CID158002128
Molecular FormulaC92H63BF4O6S
Molecular Weight1383.38 g/mol
Exact Mass1382.44
IUPAC Name(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride
SMILESCO.F.O=S(=O)(Oc1cc2ccccc2c2c1-c1ccccc1C2(c1ccccc1)c1ccccc1)C(F)(F)F.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc5ccc6cccc7ccc4c5c67)cc4ccccc4c32)cc1
InChIInChI=1S/C45H28.C30H19F3O3S.C16H11BO2.CH4O.FH/c1-3-15-33(16-4-1)45(34-17-5-2-6-18-34)40-21-10-9-20-38(40)43-39(28-32-12-7-8-19-35(32)44(43)45)36-26-24-31-23-22-29-13-11-14-30-25-27-37(36)42(31)41(29)30;31-30(32,33)37(34,35)36-26-19-20-11-7-8-16-23(20)28-27(26)24-17-9-10-18-25(24)29(28,21-12-3-1-4-13-21)22-14-5-2-6-15-22;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2;/h1-28H;1-19H;1-9,18-19H;2H,1H3;1H
InChIKeyFDVZPWWPIOVFQZ-UHFFFAOYSA-N
XLogP21.22
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.38
LogP ≤ 521.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
CID 159765639
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139576857
6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene
CID 158356048
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
CID 118992312
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-N,N-diphenylaniline
CID 170412944
(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate
CID 134393203

Frequently Asked Questions

What is the IUPAC name of (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride?
The IUPAC name of (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride (CID 158002128) is (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride.
What is the SMILES notation for (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride?
The canonical SMILES for (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride is CO.F.O=S(=O)(Oc1cc2ccccc2c2c1-c1ccccc1C2(c1ccccc1)c1ccccc1)C(F)(F)F.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc5ccc6cccc7ccc4c5c67)cc4ccccc4c32)cc1.
What is the InChIKey of (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride?
The InChIKey is FDVZPWWPIOVFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28.C30H19F3O3S.C16H11BO2.CH4O.FH/c1-3-15-33(16-4-1)45(34-17-5-2-6-18-34)40-21-10-9-20-38(40)43-39(28-32-12-7-8-19-35(32)44(43)45)36-26-24-31-23-22-29-13-11-14-30-25-27-37(36)42(31)41(29)30;31-30(32,33)37(34,35)36-26-19-20-11-7-8-16-23(20)28-27(26)24-17-9-10-18-25(24)29(28,21-12-3-1-4-13-21)22-14-5-2-6-15-22;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2;/h1-28H;1-19H;1-9,18-19H;2H,1H3;1H.
What are the key properties of (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride?
(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride has a molecular weight of 1383.38 g/mol, XLogP of 21.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride is sourced from PubChem (CID 158002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).