10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine

C56H50N2O2 — CID 142304459

IUPAC10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine
SMILESCC1(C)c2ccccc2Oc2cc3c(cc21)C=Cc1c(cc(N2c4ccccc4C(C)(C)c4cc(Nc5ccccc5)ccc42)c2c1C(C)(C)c1ccccc1O2)C3(C)C
InChIInChI=1S/C56H50N2O2/c1-53(2)38-20-12-15-23-45(38)58(46-29-27-36(31-43(46)53)57-35-18-10-9-11-19-35)47-32-42-37(51-52(47)60-49-25-17-14-22-40(49)56(51,7)8)28-26-34-30-44-50(33-41(34)55(42,5)6)59-48-24-16-13-21-39(48)54(44,3)4/h9-33,57H,1-8H3
InChIKeyDEWKHTJDGUOAGX-UHFFFAOYSA-N
MW783.03 g/mol
LogP15.21
Rot. Bonds3

About 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine

10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine (PubChem CID 142304459) has the molecular formula C56H50N2O2 and a molecular weight of 783.03 g/mol. Its IUPAC name is 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine.

Molecular Properties

Compound Name10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine
PubChem CID142304459
Molecular FormulaC56H50N2O2
Molecular Weight783.03 g/mol
Exact Mass782.39
IUPAC Name10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine
SMILESCC1(C)c2ccccc2Oc2cc3c(cc21)C=Cc1c(cc(N2c4ccccc4C(C)(C)c4cc(Nc5ccccc5)ccc42)c2c1C(C)(C)c1ccccc1O2)C3(C)C
InChIInChI=1S/C56H50N2O2/c1-53(2)38-20-12-15-23-45(38)58(46-29-27-36(31-43(46)53)57-35-18-10-9-11-19-35)47-32-42-37(51-52(47)60-49-25-17-14-22-40(49)56(51,7)8)28-26-34-30-44-50(33-41(34)55(42,5)6)59-48-24-16-13-21-39(48)54(44,3)4/h9-33,57H,1-8H3
InChIKeyDEWKHTJDGUOAGX-UHFFFAOYSA-N
XLogP15.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine with MolForge

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Related Compounds

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CID 156524764
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CID 155429744
2',7'-dimethyl-10-phenyl-10'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-9,9'-spirobi[acridine]
CID 147093105
2-(9,9-dimethylxanthen-2-yl)-9,9-dimethylxanthene
CID 70935955
18-[3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)-5-phenylphenyl]phenyl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951184
N-(4-dibenzo-p-dioxin-2-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 126629843
19-(9,9-dimethyl-10-phenylacridin-2-yl)-22-(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 172518469
N-dibenzofuran-4-yl-9,9-dimethylxanthen-3-amine
CID 168806172
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
14,14-dimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656714
14,14-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951191

Frequently Asked Questions

What is the IUPAC name of 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine?
The IUPAC name of 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine (CID 142304459) is 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine.
What is the SMILES notation for 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine?
The canonical SMILES for 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine is CC1(C)c2ccccc2Oc2cc3c(cc21)C=Cc1c(cc(N2c4ccccc4C(C)(C)c4cc(Nc5ccccc5)ccc42)c2c1C(C)(C)c1ccccc1O2)C3(C)C.
What is the InChIKey of 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine?
The InChIKey is DEWKHTJDGUOAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N2O2/c1-53(2)38-20-12-15-23-45(38)58(46-29-27-36(31-43(46)53)57-35-18-10-9-11-19-35)47-32-42-37(51-52(47)60-49-25-17-14-22-40(49)56(51,7)8)28-26-34-30-44-50(33-41(34)55(42,5)6)59-48-24-16-13-21-39(48)54(44,3)4/h9-33,57H,1-8H3.
What are the key properties of 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine?
10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine has a molecular weight of 783.03 g/mol, XLogP of 15.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2,13,13,21,21-hexamethyl-6,28-dioxaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(31),3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaen-30-yl)-9,9-dimethyl-N-phenylacridin-2-amine is sourced from PubChem (CID 142304459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).