2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane

C60H65N3O11P2 — CID 161003983

IUPAC2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane
SMILESCC1(C)C=Cc2cc(N)cc(-c3ccccc3)c2O1.CCOc1ccc(COC(=O)Nc2cc3c(c(-c4ccccc4)c2)OC(C)(C)C=C3)cc1.CCOc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.P.P
InChIInChI=1S/C27H27NO4.C17H17NO.C16H15NO6.2H3P/c1-4-30-23-12-10-19(11-13-23)18-31-26(29)28-22-16-21-14-15-27(2,3)32-25(21)24(17-22)20-8-6-5-7-9-20;1-17(2)9-8-13-10-14(18)11-15(16(13)19-17)12-6-4-3-5-7-12;1-2-21-14-7-3-12(4-8-14)11-22-16(18)23-15-9-5-13(6-10-15)17(19)20;;/h5-17H,4,18H2,1-3H3,(H,28,29);3-11H,18H2,1-2H3;3-10H,2,11H2,1H3;2*1H3
InChIKeyTWGLQCINFKEKTF-UHFFFAOYSA-N
MW1066.14 g/mol
LogP14.63
Rot. Bonds13

About 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane

2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane (PubChem CID 161003983) has the molecular formula C60H65N3O11P2 and a molecular weight of 1066.14 g/mol. Its IUPAC name is 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane.

Molecular Properties

Compound Name2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane
PubChem CID161003983
Molecular FormulaC60H65N3O11P2
Molecular Weight1066.14 g/mol
Exact Mass1065.41
IUPAC Name2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane
SMILESCC1(C)C=Cc2cc(N)cc(-c3ccccc3)c2O1.CCOc1ccc(COC(=O)Nc2cc3c(c(-c4ccccc4)c2)OC(C)(C)C=C3)cc1.CCOc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.P.P
InChIInChI=1S/C27H27NO4.C17H17NO.C16H15NO6.2H3P/c1-4-30-23-12-10-19(11-13-23)18-31-26(29)28-22-16-21-14-15-27(2,3)32-25(21)24(17-22)20-8-6-5-7-9-20;1-17(2)9-8-13-10-14(18)11-15(16(13)19-17)12-6-4-3-5-7-12;1-2-21-14-7-3-12(4-8-14)11-22-16(18)23-15-9-5-13(6-10-15)17(19)20;;/h5-17H,4,18H2,1-3H3,(H,28,29);3-11H,18H2,1-2H3;3-10H,2,11H2,1H3;2*1H3
InChIKeyTWGLQCINFKEKTF-UHFFFAOYSA-N
XLogP14.63
TPSA179.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.14
LogP ≤ 514.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane?
The IUPAC name of 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane (CID 161003983) is 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane.
What is the SMILES notation for 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane?
The canonical SMILES for 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane is CC1(C)C=Cc2cc(N)cc(-c3ccccc3)c2O1.CCOc1ccc(COC(=O)Nc2cc3c(c(-c4ccccc4)c2)OC(C)(C)C=C3)cc1.CCOc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.P.P.
What is the InChIKey of 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane?
The InChIKey is TWGLQCINFKEKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4.C17H17NO.C16H15NO6.2H3P/c1-4-30-23-12-10-19(11-13-23)18-31-26(29)28-22-16-21-14-15-27(2,3)32-25(21)24(17-22)20-8-6-5-7-9-20;1-17(2)9-8-13-10-14(18)11-15(16(13)19-17)12-6-4-3-5-7-12;1-2-21-14-7-3-12(4-8-14)11-22-16(18)23-15-9-5-13(6-10-15)17(19)20;;/h5-17H,4,18H2,1-3H3,(H,28,29);3-11H,18H2,1-2H3;3-10H,2,11H2,1H3;2*1H3.
What are the key properties of 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane?
2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane has a molecular weight of 1066.14 g/mol, XLogP of 14.63, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-8-phenylchromen-6-amine;(4-ethoxyphenyl)methyl N-(2,2-dimethyl-8-phenylchromen-6-yl)carbamate;(4-ethoxyphenyl)methyl (4-nitrophenyl) carbonate;phosphane is sourced from PubChem (CID 161003983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).