9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine

C224H134N6O8S2 — CID 162044730

About 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine

9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine (PubChem CID 162044730) has the molecular formula C224H134N6O8S2 and a molecular weight of 3101.70 g/mol. Its IUPAC name is 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine.

Molecular Properties

• Compound Name: 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine
• PubChem CID: 162044730
• Molecular Formula: C224H134N6O8S2
• Molecular Weight: 3101.70 g/mol
• Exact Mass: 3098.97
• IUPAC Name: 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine
• SMILES: COc1ccc(-c2cc3oc4cc(-c5ccc(C)cc5)c5ccccc5c4c3c3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5oc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7ccccc7c6c5c5ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c(-c2ccc3oc5ccccc5c3c2)cc2c3cc(-c5ccc6oc7ccccc7c6c5)c5cc6c(cc5c3oc42)c2ccccc2n6-c2ccccc2)cc1.c1ccc2c(-c3cc4oc5cc(-c6csc7ccccc67)c6ccccc6c5c4c4ccccc34)csc2c1.c1cncc(-c2cc3oc4cc(-c5cccnc5)c5ccccc5c4c3c3ccccc23)c1
• InChI: InChI=1S/C68H38N2O3.C56H34N2O.C36H20OS2.C34H24O2.C30H18N2O/c1-3-15-41(16-4-1)69-59-23-11-7-19-43(59)51-35-55-49(37-61(51)69)47(39-27-29-65-53(31-39)45-21-9-13-25-63(45)71-65)33-57-58-34-48(40-28-30-66-54(32-40)46-22-10-14-26-64(46)72-66)50-38-62-52(36-56(50)68(58)73-67(55)57)44-20-8-12-24-60(44)70(62)42-17-5-2-6-18-42;1-3-15-37(16-4-1)57-49-25-13-11-21-41(49)47-31-35(27-29-51(47)57)45-33-53-55(43-23-9-7-19-39(43)45)56-44-24-10-8-20-40(44)46(34-54(56)59-53)36-28-30-52-48(32-36)42-22-12-14-26-50(42)58(52)38-17-5-2-6-18-38;1-3-13-25-21(9-1)27(29-19-38-33-15-7-5-11-23(29)33)17-31-35(25)36-26-14-4-2-10-22(26)28(18-32(36)37-31)30-20-39-34-16-8-6-12-24(30)34;1-21-11-13-22(14-12-21)29-19-31-33(27-9-5-3-7-25(27)29)34-28-10-6-4-8-26(28)30(20-32(34)36-31)23-15-17-24(35-2)18-16-23;1-3-11-23-21(9-1)25(19-7-5-13-31-17-19)15-27-29(23)30-24-12-4-2-10-22(24)26(16-28(30)33-27)20-8-6-14-32-18-20/h1-38H;1-34H;1-20H;3-20H,1-2H3;1-18H
• InChIKey: YXSWVDXMOBEXEG-UHFFFAOYSA-N
• XLogP: 63.86
• TPSA: 146.71 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.70
LogP ≤ 5	63.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine?

The IUPAC name of 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine (CID 162044730) is 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine.

What is the SMILES notation for 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine?

The canonical SMILES for 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine is COc1ccc(-c2cc3oc4cc(-c5ccc(C)cc5)c5ccccc5c4c3c3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5oc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7ccccc7c6c5c5ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c(-c2ccc3oc5ccccc5c3c2)cc2c3cc(-c5ccc6oc7ccccc7c6c5)c5cc6c(cc5c3oc42)c2ccccc2n6-c2ccccc2)cc1.c1ccc2c(-c3cc4oc5cc(-c6csc7ccccc67)c6ccccc6c5c4c4ccccc34)csc2c1.c1cncc(-c2cc3oc4cc(-c5cccnc5)c5ccccc5c4c3c3ccccc23)c1.

What is the InChIKey of 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine?

The InChIKey is YXSWVDXMOBEXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N2O3.C56H34N2O.C36H20OS2.C34H24O2.C30H18N2O/c1-3-15-41(16-4-1)69-59-23-11-7-19-43(59)51-35-55-49(37-61(51)69)47(39-27-29-65-53(31-39)45-21-9-13-25-63(45)71-65)33-57-58-34-48(40-28-30-66-54(32-40)46-22-10-14-26-64(46)72-66)50-38-62-52(36-56(50)68(58)73-67(55)57)44-20-8-12-24-60(44)70(62)42-17-5-2-6-18-42;1-3-15-37(16-4-1)57-49-25-13-11-21-41(49)47-31-35(27-29-51(47)57)45-33-53-55(43-23-9-7-19-39(43)45)56-44-24-10-8-20-40(44)46(34-54(56)59-53)36-28-30-52-48(32-36)42-22-12-14-26-50(42)58(52)38-17-5-2-6-18-38;1-3-13-25-21(9-1)27(29-19-38-33-15-7-5-11-23(29)33)17-31-35(25)36-26-14-4-2-10-22(26)28(18-32(36)37-31)30-20-39-34-16-8-6-12-24(30)34;1-21-11-13-22(14-12-21)29-19-31-33(27-9-5-3-7-25(27)29)34-28-10-6-4-8-26(28)30(20-32(34)36-31)23-15-17-24(35-2)18-16-23;1-3-11-23-21(9-1)25(19-7-5-13-31-17-19)15-27-29(23)30-24-12-4-2-10-22(24)26(16-28(30)33-27)20-8-6-14-32-18-20/h1-38H;1-34H;1-20H;3-20H,1-2H3;1-18H.

What are the key properties of 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine?

9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine has a molecular weight of 3101.70 g/mol, XLogP of 63.86, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15-bis(1-benzothiophen-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,34-di(dibenzofuran-2-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-3-[15-(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]carbazole;3-(15-pyridin-3-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine is sourced from PubChem (CID 162044730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).