2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone

C40H36N2O3S — CID 88963476

IUPAC2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone
SMILESCC1(C)c2cc(CC(=O)c3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(NCCS)ccc3-4)cc21
InChIInChI=1S/C40H36N2O3S/c1-39(2)34-19-24(20-38(43)25-6-11-29(12-7-25)42(44)45)5-13-30(34)31-14-8-26(21-35(31)39)27-9-15-32-33-16-10-28(41-17-18-46)23-37(33)40(3,4)36(32)22-27/h5-16,19,21-23,41,46H,17-18,20H2,1-4H3
InChIKeyXERCQOMNTBZSHO-UHFFFAOYSA-N
MW624.81 g/mol
LogP9.64
Rot. Bonds8

About 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone

2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 88963476) has the molecular formula C40H36N2O3S and a molecular weight of 624.81 g/mol. Its IUPAC name is 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone
PubChem CID88963476
Molecular FormulaC40H36N2O3S
Molecular Weight624.81 g/mol
Exact Mass624.24
IUPAC Name2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone
SMILESCC1(C)c2cc(CC(=O)c3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(NCCS)ccc3-4)cc21
InChIInChI=1S/C40H36N2O3S/c1-39(2)34-19-24(20-38(43)25-6-11-29(12-7-25)42(44)45)5-13-30(34)31-14-8-26(21-35(31)39)27-9-15-32-33-16-10-28(41-17-18-46)23-37(33)40(3,4)36(32)22-27/h5-16,19,21-23,41,46H,17-18,20H2,1-4H3
InChIKeyXERCQOMNTBZSHO-UHFFFAOYSA-N
XLogP9.64
TPSA72.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024
3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one
CID 2942000

Frequently Asked Questions

What is the IUPAC name of 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone (CID 88963476) is 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone is CC1(C)c2cc(CC(=O)c3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(NCCS)ccc3-4)cc21.
What is the InChIKey of 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is XERCQOMNTBZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O3S/c1-39(2)34-19-24(20-38(43)25-6-11-29(12-7-25)42(44)45)5-13-30(34)31-14-8-26(21-35(31)39)27-9-15-32-33-16-10-28(41-17-18-46)23-37(33)40(3,4)36(32)22-27/h5-16,19,21-23,41,46H,17-18,20H2,1-4H3.
What are the key properties of 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone?
2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 624.81 g/mol, XLogP of 9.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 88963476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).