[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane

C46H31F3N2O7S — CID 165027667

IUPAC[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane
SMILESC.Nc1ccccc1-c1cccc2ccc3c(c12)Oc1c(cccc1OS(=O)(=O)C(F)(F)F)O3.c1ccc2c(c1)Nc1cccc3c1Oc1c(ccc4cccc-2c14)O3
InChIInChI=1S/C23H14F3NO5S.C22H13NO2.CH4/c24-23(25,26)33(28,29)32-19-10-4-9-17-21(19)31-22-18(30-17)12-11-13-5-3-7-15(20(13)22)14-6-1-2-8-16(14)27;1-2-8-16-14(6-1)15-7-3-5-13-11-12-19-22(20(13)15)25-21-17(23-16)9-4-10-18(21)24-19;/h1-12H,27H2;1-12,23H;1H4
InChIKeyMDLPSTQRBREFKH-UHFFFAOYSA-N
MW812.82 g/mol
LogP13.31
Rot. Bonds3

About [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane

[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane (PubChem CID 165027667) has the molecular formula C46H31F3N2O7S and a molecular weight of 812.82 g/mol. Its IUPAC name is [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane.

Molecular Properties

Compound Name[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane
PubChem CID165027667
Molecular FormulaC46H31F3N2O7S
Molecular Weight812.82 g/mol
Exact Mass812.18
IUPAC Name[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane
SMILESC.Nc1ccccc1-c1cccc2ccc3c(c12)Oc1c(cccc1OS(=O)(=O)C(F)(F)F)O3.c1ccc2c(c1)Nc1cccc3c1Oc1c(ccc4cccc-2c14)O3
InChIInChI=1S/C23H14F3NO5S.C22H13NO2.CH4/c24-23(25,26)33(28,29)32-19-10-4-9-17-21(19)31-22-18(30-17)12-11-13-5-3-7-15(20(13)22)14-6-1-2-8-16(14)27;1-2-8-16-14(6-1)15-7-3-5-13-11-12-19-22(20(13)15)25-21-17(23-16)9-4-10-18(21)24-19;/h1-12H,27H2;1-12,23H;1H4
InChIKeyMDLPSTQRBREFKH-UHFFFAOYSA-N
XLogP13.31
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.82
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane 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 [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane?
The IUPAC name of [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane (CID 165027667) is [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane.
What is the SMILES notation for [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane?
The canonical SMILES for [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane is C.Nc1ccccc1-c1cccc2ccc3c(c12)Oc1c(cccc1OS(=O)(=O)C(F)(F)F)O3.c1ccc2c(c1)Nc1cccc3c1Oc1c(ccc4cccc-2c14)O3.
What is the InChIKey of [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane?
The InChIKey is MDLPSTQRBREFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO5S.C22H13NO2.CH4/c24-23(25,26)33(28,29)32-19-10-4-9-17-21(19)31-22-18(30-17)12-11-13-5-3-7-15(20(13)22)14-6-1-2-8-16(14)27;1-2-8-16-14(6-1)15-7-3-5-13-11-12-19-22(20(13)15)25-21-17(23-16)9-4-10-18(21)24-19;/h1-12H,27H2;1-12,23H;1H4.
What are the key properties of [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane?
[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane has a molecular weight of 812.82 g/mol, XLogP of 13.31, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane is sourced from PubChem (CID 165027667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).