6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole

C99H120F2N4O3 — CID 158589466

IUPAC6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole
SMILESC.CC(C)c1ccc2c(c1)C(F)(F)c1ccc(C(C)(C)C)cc1-2.CC(C)c1ccc2c(c1)Cc1ccc(C(C)C)cc1-2.CC(C)c1ccc2c(c1)NC(=O)C1C=CC(C(C)(C)C)=CC1O2.CC(C)c1ccc2nc3cc(C(C)C)ccc3nc2c1.COCCn1c2ccc(C(C)C)cc2c2ccc(C(C)C)cc21
InChIInChI=1S/C21H27NO.C20H22F2.C20H25NO2.C19H22.C18H20N2.CH4/c1-14(2)16-7-9-20-19(12-16)18-8-6-17(15(3)4)13-21(18)22(20)10-11-23-5;1-12(2)13-6-8-15-16-11-14(19(3,4)5)7-9-17(16)20(21,22)18(15)10-13;1-12(2)13-6-9-17-16(10-13)21-19(22)15-8-7-14(20(3,4)5)11-18(15)23-17;1-12(2)14-7-8-18-17(9-14)10-16-6-5-15(13(3)4)11-19(16)18;1-11(2)13-5-7-15-17(9-13)19-16-8-6-14(12(3)4)10-18(16)20-15;/h6-9,12-15H,10-11H2,1-5H3;6-12H,1-5H3;6-12,15,18H,1-5H3,(H,21,22);5-9,11-13H,10H2,1-4H3;5-12H,1-4H3;1H4
InChIKeyHUGNKLBWGYTKLS-UHFFFAOYSA-N
MW1452.07 g/mol
LogP27.75
Rot. Bonds11

About 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole

6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole (PubChem CID 158589466) has the molecular formula C99H120F2N4O3 and a molecular weight of 1452.07 g/mol. Its IUPAC name is 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole.

Molecular Properties

Compound Name6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole
PubChem CID158589466
Molecular FormulaC99H120F2N4O3
Molecular Weight1452.07 g/mol
Exact Mass1450.93
IUPAC Name6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole
SMILESC.CC(C)c1ccc2c(c1)C(F)(F)c1ccc(C(C)(C)C)cc1-2.CC(C)c1ccc2c(c1)Cc1ccc(C(C)C)cc1-2.CC(C)c1ccc2c(c1)NC(=O)C1C=CC(C(C)(C)C)=CC1O2.CC(C)c1ccc2nc3cc(C(C)C)ccc3nc2c1.COCCn1c2ccc(C(C)C)cc2c2ccc(C(C)C)cc21
InChIInChI=1S/C21H27NO.C20H22F2.C20H25NO2.C19H22.C18H20N2.CH4/c1-14(2)16-7-9-20-19(12-16)18-8-6-17(15(3)4)13-21(18)22(20)10-11-23-5;1-12(2)13-6-8-15-16-11-14(19(3,4)5)7-9-17(16)20(21,22)18(15)10-13;1-12(2)13-6-9-17-16(10-13)21-19(22)15-8-7-14(20(3,4)5)11-18(15)23-17;1-12(2)14-7-8-18-17(9-14)10-16-6-5-15(13(3)4)11-19(16)18;1-11(2)13-5-7-15-17(9-13)19-16-8-6-14(12(3)4)10-18(16)20-15;/h6-9,12-15H,10-11H2,1-5H3;6-12H,1-5H3;6-12,15,18H,1-5H3,(H,21,22);5-9,11-13H,10H2,1-4H3;5-12H,1-4H3;1H4
InChIKeyHUGNKLBWGYTKLS-UHFFFAOYSA-N
XLogP27.75
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.07
LogP ≤ 527.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole?
The IUPAC name of 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole (CID 158589466) is 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole.
What is the SMILES notation for 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole?
The canonical SMILES for 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole is C.CC(C)c1ccc2c(c1)C(F)(F)c1ccc(C(C)(C)C)cc1-2.CC(C)c1ccc2c(c1)Cc1ccc(C(C)C)cc1-2.CC(C)c1ccc2c(c1)NC(=O)C1C=CC(C(C)(C)C)=CC1O2.CC(C)c1ccc2nc3cc(C(C)C)ccc3nc2c1.COCCn1c2ccc(C(C)C)cc2c2ccc(C(C)C)cc21.
What is the InChIKey of 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole?
The InChIKey is HUGNKLBWGYTKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C20H22F2.C20H25NO2.C19H22.C18H20N2.CH4/c1-14(2)16-7-9-20-19(12-16)18-8-6-17(15(3)4)13-21(18)22(20)10-11-23-5;1-12(2)13-6-8-15-16-11-14(19(3,4)5)7-9-17(16)20(21,22)18(15)10-13;1-12(2)13-6-9-17-16(10-13)21-19(22)15-8-7-14(20(3,4)5)11-18(15)23-17;1-12(2)14-7-8-18-17(9-14)10-16-6-5-15(13(3)4)11-19(16)18;1-11(2)13-5-7-15-17(9-13)19-16-8-6-14(12(3)4)10-18(16)20-15;/h6-9,12-15H,10-11H2,1-5H3;6-12H,1-5H3;6-12,15,18H,1-5H3,(H,21,22);5-9,11-13H,10H2,1-4H3;5-12H,1-4H3;1H4.
What are the key properties of 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole?
6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole has a molecular weight of 1452.07 g/mol, XLogP of 27.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9,9-difluoro-2-propan-2-ylfluorene;9-tert-butyl-3-propan-2-yl-6a,10a-dihydro-5H-benzo[b][1,4]benzoxazepin-6-one;2,6-di(propan-2-yl)-9H-fluorene;2,7-di(propan-2-yl)phenazine;methane;9-(2-methoxyethyl)-2,6-di(propan-2-yl)carbazole is sourced from PubChem (CID 158589466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).