carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate

C40H36N2O4 — CID 158821102

IUPACcarbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C(C)(C)c1cc(Nc2ccccc2C)ccc1-3.O=C=O
InChIInChI=1S/C39H36N2O2.CO2/c1-23-11-7-9-13-35(23)40-24-15-17-26-29-21-34-30(22-33(29)38(2,3)31(26)19-24)27-18-16-25(20-32(27)39(34,4)5)41-36-14-10-8-12-28(36)37(42)43-6;2-1-3/h7-22,40-41H,1-6H3;
InChIKeyIVWOUJZAWKTOMQ-UHFFFAOYSA-N
MW608.74 g/mol
LogP9.30
Rot. Bonds5

About carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate

carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate (PubChem CID 158821102) has the molecular formula C40H36N2O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate.

Molecular Properties

Compound Namecarbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate
PubChem CID158821102
Molecular FormulaC40H36N2O4
Molecular Weight608.74 g/mol
Exact Mass608.27
IUPAC Namecarbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C(C)(C)c1cc(Nc2ccccc2C)ccc1-3.O=C=O
InChIInChI=1S/C39H36N2O2.CO2/c1-23-11-7-9-13-35(23)40-24-15-17-26-29-21-34-30(22-33(29)38(2,3)31(26)19-24)27-18-16-25(20-32(27)39(34,4)5)41-36-14-10-8-12-28(36)37(42)43-6;2-1-3/h7-22,40-41H,1-6H3;
InChIKeyIVWOUJZAWKTOMQ-UHFFFAOYSA-N
XLogP9.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate?
The IUPAC name of carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate (CID 158821102) is carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate.
What is the SMILES notation for carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate?
The canonical SMILES for carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C(C)(C)c1cc(Nc2ccccc2C)ccc1-3.O=C=O.
What is the InChIKey of carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate?
The InChIKey is IVWOUJZAWKTOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O2.CO2/c1-23-11-7-9-13-35(23)40-24-15-17-26-29-21-34-30(22-33(29)38(2,3)31(26)19-24)27-18-16-25(20-32(27)39(34,4)5)41-36-14-10-8-12-28(36)37(42)43-6;2-1-3/h7-22,40-41H,1-6H3;.
What are the key properties of carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate?
carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate has a molecular weight of 608.74 g/mol, XLogP of 9.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 2-[[6,6,12,12-tetramethyl-8-(2-methylanilino)indeno[1,2-b]fluoren-2-yl]amino]benzoate is sourced from PubChem (CID 158821102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).