21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene

C85H50N10OS — CID 129128284

About 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene

21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene (PubChem CID 129128284) has the molecular formula C85H50N10OS and a molecular weight of 1259.47 g/mol. Its IUPAC name is 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene.

Molecular Properties

• Compound Name: 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
• PubChem CID: 129128284
• Molecular Formula: C85H50N10OS
• Molecular Weight: 1259.47 g/mol
• Exact Mass: 1258.39
• IUPAC Name: 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
• SMILES: CC1(c2ccc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7oc8cc(-c9ccc%10c(-c%11ccccc%11)nc(-n%11c%12ccccc%12c%12c%13sc%14ccccc%14c%13n%13c%14ccccc%14nc%13c%12%11)nc%10c9)ccc8c7n56)c43)cc2)N=c2ccccc2=C(c2ccccc2)N1
• InChI: InChI=1S/C85H50N10OS/c1-85(90-63-30-14-10-27-58(63)74(91-85)49-22-6-3-7-23-49)52-38-40-53(41-39-52)92-66-32-16-11-24-54(66)55-44-45-69-75(76(55)92)88-82-57-26-9-8-25-56(57)80-77(94(69)82)61-43-37-51(47-70(61)96-80)50-36-42-59-65(46-50)87-84(89-73(59)48-20-4-2-5-21-48)95-67-33-17-12-28-60(67)72-79(95)83-86-64-31-15-18-34-68(64)93(83)78-62-29-13-19-35-71(62)97-81(72)78/h2-47,91H,1H3
• InChIKey: IUBJXPDHHXYZLZ-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.47
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?

The IUPAC name of 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene (CID 129128284) is 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene.

What is the SMILES notation for 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?

The canonical SMILES for 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene is CC1(c2ccc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7oc8cc(-c9ccc%10c(-c%11ccccc%11)nc(-n%11c%12ccccc%12c%12c%13sc%14ccccc%14c%13n%13c%14ccccc%14nc%13c%12%11)nc%10c9)ccc8c7n56)c43)cc2)N=c2ccccc2=C(c2ccccc2)N1.

What is the InChIKey of 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?

The InChIKey is IUBJXPDHHXYZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H50N10OS/c1-85(90-63-30-14-10-27-58(63)74(91-85)49-22-6-3-7-23-49)52-38-40-53(41-39-52)92-66-32-16-11-24-54(66)55-44-45-69-75(76(55)92)88-82-57-26-9-8-25-56(57)80-77(94(69)82)61-43-37-51(47-70(61)96-80)50-36-42-59-65(46-50)87-84(89-73(59)48-20-4-2-5-21-48)95-67-33-17-12-28-60(67)72-79(95)83-86-64-31-15-18-34-68(64)93(83)78-62-29-13-19-35-71(62)97-81(72)78/h2-47,91H,1H3.

What are the key properties of 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?

21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene has a molecular weight of 1259.47 g/mol, XLogP of 19.43, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(2-methyl-4-phenyl-3H-quinazolin-2-yl)phenyl]-6-[4-phenyl-2-(9-thia-1,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22,24,26-dodecaen-18-yl)quinazolin-7-yl]-9-oxa-1,18,21-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3(8),4,6,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene is sourced from PubChem (CID 129128284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).