5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane

C82H76N6O3 — CID 157428954

IUPAC5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane
SMILESC.CC1(C)CC(C)(C)c2c1c(=O)nc1c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7c8c(c(=O)nc67)C(C)(C)CC8(C)C)c5)cc(-c5ccccc5-c5ccc6c(ccn7c8c(c(=O)nc67)C(C)(C)CC8(C)C)c5)c4)cc3ccn21
InChIInChI=1S/C81H72N6O3.CH4/c1-76(2)43-79(7,8)67-64(76)73(88)82-70-61-28-25-46(37-49(61)31-34-85(67)70)55-19-13-16-22-58(55)52-40-53(59-23-17-14-20-56(59)47-26-29-62-50(38-47)32-35-86-68-65(74(89)83-71(62)86)77(3,4)44-80(68,9)10)42-54(41-52)60-24-18-15-21-57(60)48-27-30-63-51(39-48)33-36-87-69-66(75(90)84-72(63)87)78(5,6)45-81(69,11)12;/h13-42H,43-45H2,1-12H3;1H4
InChIKeyBQHKEZJOIXPUAX-UHFFFAOYSA-N
MW1193.55 g/mol
LogP18.68
Rot. Bonds6

About 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane

5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane (PubChem CID 157428954) has the molecular formula C82H76N6O3 and a molecular weight of 1193.55 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane.

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane
PubChem CID157428954
Molecular FormulaC82H76N6O3
Molecular Weight1193.55 g/mol
Exact Mass1192.60
IUPAC Name5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane
SMILESC.CC1(C)CC(C)(C)c2c1c(=O)nc1c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7c8c(c(=O)nc67)C(C)(C)CC8(C)C)c5)cc(-c5ccccc5-c5ccc6c(ccn7c8c(c(=O)nc67)C(C)(C)CC8(C)C)c5)c4)cc3ccn21
InChIInChI=1S/C81H72N6O3.CH4/c1-76(2)43-79(7,8)67-64(76)73(88)82-70-61-28-25-46(37-49(61)31-34-85(67)70)55-19-13-16-22-58(55)52-40-53(59-23-17-14-20-56(59)47-26-29-62-50(38-47)32-35-86-68-65(74(89)83-71(62)86)77(3,4)44-80(68,9)10)42-54(41-52)60-24-18-15-21-57(60)48-27-30-63-51(39-48)33-36-87-69-66(75(90)84-72(63)87)78(5,6)45-81(69,11)12;/h13-42H,43-45H2,1-12H3;1H4
InChIKeyBQHKEZJOIXPUAX-UHFFFAOYSA-N
XLogP18.68
TPSA103.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.55
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane with MolForge

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Related Compounds

5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
CID 139429562
5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
CID 153457875
3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
CID 140838735
7-phenylisoquinolino[2,1-a]quinazolin-6-one
CID 90245172
8-[2-[3-[2-[6-(3-dibenzothiophen-3-ylphenyl)-3-pyridinyl]phenyl]-5-[2-(2,3-dimethylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-2,3-dimethylimidazo[2,1-a]isoquinoline
CID 153458149
8-[2-[3-[2-(2,3-dimethylimidazo[2,1-a]isoquinolin-8-yl)ethyl]-5-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-2,3-dimethylimidazo[2,1-a]isoquinoline
CID 165148955
12,12,14,14-tetramethyl-8-phenyl-13-oxa-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,11(15)-hexaen-16-one
CID 90254236
3-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)imidazo[2,1-a]isoquinoline
CID 51359368
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
2-(3-phenanthren-9-ylphenyl)-7-[7-(2-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629226
1-[3-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]phenyl]pyrene;1-[9,9-dimethyl-7-(3-naphthalen-2-yl-5-phenylphenyl)fluoren-2-yl]pyrene;1-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]pyrene;1-[7-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-yl]pyrene;1-(4-naphthalen-2-ylnaphthalen-1-yl)pyrene;1-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)pyrene;1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 160669115
20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]-5-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
CID 166806204

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane?
The IUPAC name of 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane (CID 157428954) is 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane.
What is the SMILES notation for 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane?
The canonical SMILES for 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane is C.CC1(C)CC(C)(C)c2c1c(=O)nc1c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7c8c(c(=O)nc67)C(C)(C)CC8(C)C)c5)cc(-c5ccccc5-c5ccc6c(ccn7c8c(c(=O)nc67)C(C)(C)CC8(C)C)c5)c4)cc3ccn21.
What is the InChIKey of 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane?
The InChIKey is BQHKEZJOIXPUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H72N6O3.CH4/c1-76(2)43-79(7,8)67-64(76)73(88)82-70-61-28-25-46(37-49(61)31-34-85(67)70)55-19-13-16-22-58(55)52-40-53(59-23-17-14-20-56(59)47-26-29-62-50(38-47)32-35-86-68-65(74(89)83-71(62)86)77(3,4)44-80(68,9)10)42-54(41-52)60-24-18-15-21-57(60)48-27-30-63-51(39-48)33-36-87-69-66(75(90)84-72(63)87)78(5,6)45-81(69,11)12;/h13-42H,43-45H2,1-12H3;1H4.
What are the key properties of 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane?
5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane has a molecular weight of 1193.55 g/mol, XLogP of 18.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)phenyl]phenyl]phenyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one;methane is sourced from PubChem (CID 157428954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).