benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene

C137H150F6O2S — CID 160933475

IUPACbenzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene
SMILESC1=Cc2ccccc2Oc2ccccc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(C(F)(F)F)c3ccccc3c(C(F)(F)F)c2c1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc2c(-c3cccc4ccccc34)cccc2c1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C20H16F6.C20H14.C16H12.C14H10O.C13H10.C12H8O.C12H8S.6C5H12/c1-18(2,3)11-8-9-14-15(10-11)17(20(24,25)26)13-7-5-4-6-12(13)16(14)19(21,22)23;1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-5(2,3)4/h4-10H,1-3H3;1-14H;1-12H;1-10H;1-8H,9H2;2*1-8H;6*1-4H3
InChIKeySTOLESUPDBWZJF-UHFFFAOYSA-N
MW1974.76 g/mol
LogP44.67
Rot. Bonds2

About benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene

benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene (PubChem CID 160933475) has the molecular formula C137H150F6O2S and a molecular weight of 1974.76 g/mol. Its IUPAC name is benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene.

Molecular Properties

Compound Namebenzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene
PubChem CID160933475
Molecular FormulaC137H150F6O2S
Molecular Weight1974.76 g/mol
Exact Mass1973.13
IUPAC Namebenzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene
SMILESC1=Cc2ccccc2Oc2ccccc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(C(F)(F)F)c3ccccc3c(C(F)(F)F)c2c1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc2c(-c3cccc4ccccc34)cccc2c1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C20H16F6.C20H14.C16H12.C14H10O.C13H10.C12H8O.C12H8S.6C5H12/c1-18(2,3)11-8-9-14-15(10-11)17(20(24,25)26)13-7-5-4-6-12(13)16(14)19(21,22)23;1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-5(2,3)4/h4-10H,1-3H3;1-14H;1-12H;1-10H;1-8H,9H2;2*1-8H;6*1-4H3
InChIKeySTOLESUPDBWZJF-UHFFFAOYSA-N
XLogP44.67
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001974.76
LogP ≤ 544.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene?
The IUPAC name of benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene (CID 160933475) is benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene.
What is the SMILES notation for benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene?
The canonical SMILES for benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene is C1=Cc2ccccc2Oc2ccccc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(C(F)(F)F)c3ccccc3c(C(F)(F)F)c2c1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc2c(-c3cccc4ccccc34)cccc2c1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene?
The InChIKey is STOLESUPDBWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6.C20H14.C16H12.C14H10O.C13H10.C12H8O.C12H8S.6C5H12/c1-18(2,3)11-8-9-14-15(10-11)17(20(24,25)26)13-7-5-4-6-12(13)16(14)19(21,22)23;1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-5(2,3)4/h4-10H,1-3H3;1-14H;1-12H;1-10H;1-8H,9H2;2*1-8H;6*1-4H3.
What are the key properties of benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene?
benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene has a molecular weight of 1974.76 g/mol, XLogP of 44.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene is sourced from PubChem (CID 160933475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).