14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene

C82H44N6O2S2 — CID 145055747

IUPAC14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5sc6ccc(-c7ccc(-c8nc9ccccc9nc8-n8c9ccccc9c9c%10sc%11ccccc%11c%10c%10oc%11ccccc%11c%10c98)cc7)cc6c5c5oc6ccccc6c5c43)cc2)cc1
InChIInChI=1S/C82H44N6O2S2/c1-2-18-46(19-3-1)73-74(84-58-26-10-9-25-57(58)83-73)47-38-41-50(42-39-47)87-61-29-13-4-20-51(61)69-76(87)67-53-22-6-15-31-63(53)90-79(67)72-56-44-49(40-43-66(56)92-81(69)72)45-34-36-48(37-35-45)75-82(86-60-28-12-11-27-59(60)85-75)88-62-30-14-5-21-52(62)70-77(88)68-54-23-7-16-32-64(54)89-78(68)71-55-24-8-17-33-65(55)91-80(70)71/h1-44H
InChIKeyUNHSFAOYXNYFDL-UHFFFAOYSA-N
MW1209.43 g/mol
LogP22.97
Rot. Bonds6

About 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene

14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene (PubChem CID 145055747) has the molecular formula C82H44N6O2S2 and a molecular weight of 1209.43 g/mol. Its IUPAC name is 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene.

Molecular Properties

Compound Name14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene
PubChem CID145055747
Molecular FormulaC82H44N6O2S2
Molecular Weight1209.43 g/mol
Exact Mass1208.30
IUPAC Name14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5sc6ccc(-c7ccc(-c8nc9ccccc9nc8-n8c9ccccc9c9c%10sc%11ccccc%11c%10c%10oc%11ccccc%11c%10c98)cc7)cc6c5c5oc6ccccc6c5c43)cc2)cc1
InChIInChI=1S/C82H44N6O2S2/c1-2-18-46(19-3-1)73-74(84-58-26-10-9-25-57(58)83-73)47-38-41-50(42-39-47)87-61-29-13-4-20-51(61)69-76(87)67-53-22-6-15-31-63(53)90-79(67)72-56-44-49(40-43-66(56)92-81(69)72)45-34-36-48(37-35-45)75-82(86-60-28-12-11-27-59(60)85-75)88-62-30-14-5-21-52(62)70-77(88)68-54-23-7-16-32-64(54)89-78(68)71-55-24-8-17-33-65(55)91-80(70)71/h1-44H
InChIKeyUNHSFAOYXNYFDL-UHFFFAOYSA-N
XLogP22.97
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.43
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene with MolForge

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Related Compounds

21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635321
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635251
18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 163439792
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635146
21-phenyl-24-(9-phenylcarbazol-3-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118200889
9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634640
9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170063839
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318
methane;5-[4-(4-phenylphenyl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole;7-phenyl-10-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]benzo[c]carbazole;24-(4-phenylquinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159012410
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-4-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 158580868
21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634635
3-(4-phenyldibenzofuran-2-yl)-24-(3-phenylquinoxalin-2-yl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 168809418

Frequently Asked Questions

What is the IUPAC name of 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene?
The IUPAC name of 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene (CID 145055747) is 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene.
What is the SMILES notation for 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene?
The canonical SMILES for 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene is c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5sc6ccc(-c7ccc(-c8nc9ccccc9nc8-n8c9ccccc9c9c%10sc%11ccccc%11c%10c%10oc%11ccccc%11c%10c98)cc7)cc6c5c5oc6ccccc6c5c43)cc2)cc1.
What is the InChIKey of 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene?
The InChIKey is UNHSFAOYXNYFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H44N6O2S2/c1-2-18-46(19-3-1)73-74(84-58-26-10-9-25-57(58)83-73)47-38-41-50(42-39-47)87-61-29-13-4-20-51(61)69-76(87)67-53-22-6-15-31-63(53)90-79(67)72-56-44-49(40-43-66(56)92-81(69)72)45-34-36-48(37-35-45)75-82(86-60-28-12-11-27-59(60)85-75)88-62-30-14-5-21-52(62)70-77(88)68-54-23-7-16-32-64(54)89-78(68)71-55-24-8-17-33-65(55)91-80(70)71/h1-44H.
What are the key properties of 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene?
14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene has a molecular weight of 1209.43 g/mol, XLogP of 22.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene is sourced from PubChem (CID 145055747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).