20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine

C137H83N7OS5 — CID 161327718

About 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine

20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine (PubChem CID 161327718) has the molecular formula C137H83N7OS5 and a molecular weight of 2003.55 g/mol. Its IUPAC name is 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine
• PubChem CID: 161327718
• Molecular Formula: C137H83N7OS5
• Molecular Weight: 2003.55 g/mol
• Exact Mass: 2001.53
• IUPAC Name: 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine
• SMILES: Cc1cnc2c(n1)c(-c1ccc3oc4ccccc4c3c1)cc1cc3c(cc12)sc1ccccc13.Cc1nccc2c1c(-c1ccc3c4ccccc4n(-c4ccccc4)c3c1)cc1cc3c(cc12)sc1ccccc13.c1ccc(N(c2ccc(-c3cc4cc5c(cc4c4ccccc34)sc3ccccc35)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(-c3cc4cc5c(cc4c4nnccc34)sc3ccccc35)csc2c1
• InChI: InChI=1S/C42H27NS.C38H24N2S.C31H18N2OS.C26H14N2S2/c1-2-12-32(13-3-1)43(34-23-18-28-10-4-5-11-30(28)24-34)33-21-19-29(20-22-33)38-25-31-26-40-37-16-8-9-17-41(37)44-42(40)27-39(31)36-15-7-6-14-35(36)38;1-23-38-30(17-18-39-23)31-22-37-33(29-12-6-8-14-36(29)41-37)20-25(31)19-32(38)24-15-16-28-27-11-5-7-13-34(27)40(35(28)21-24)26-9-3-2-4-10-26;1-17-16-32-30-23-15-29-25(21-7-3-5-9-28(21)35-29)14-19(23)13-22(31(30)33-17)18-10-11-27-24(12-18)20-6-2-4-8-26(20)34-27;1-3-7-23-17(6-1)22(14-29-23)20-11-15-12-21-16-5-2-4-8-24(16)30-25(21)13-19(15)26-18(20)9-10-27-28-26/h1-27H;2-22H,1H3;2-16H,1H3;1-14H
• InChIKey: VKZMFAPETPDXOJ-UHFFFAOYSA-N
• XLogP: 40.54
• TPSA: 85.76 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.55
LogP ≤ 5	40.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine?

The IUPAC name of 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine (CID 161327718) is 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine.

What is the SMILES notation for 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine?

The canonical SMILES for 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine is Cc1cnc2c(n1)c(-c1ccc3oc4ccccc4c3c1)cc1cc3c(cc12)sc1ccccc13.Cc1nccc2c1c(-c1ccc3c4ccccc4n(-c4ccccc4)c3c1)cc1cc3c(cc12)sc1ccccc13.c1ccc(N(c2ccc(-c3cc4cc5c(cc4c4ccccc34)sc3ccccc35)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(-c3cc4cc5c(cc4c4nnccc34)sc3ccccc35)csc2c1.

What is the InChIKey of 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine?

The InChIKey is VKZMFAPETPDXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS.C38H24N2S.C31H18N2OS.C26H14N2S2/c1-2-12-32(13-3-1)43(34-23-18-28-10-4-5-11-30(28)24-34)33-21-19-29(20-22-33)38-25-31-26-40-37-16-8-9-17-41(37)44-42(40)27-39(31)36-15-7-6-14-35(36)38;1-23-38-30(17-18-39-23)31-22-37-33(29-12-6-8-14-36(29)41-37)20-25(31)19-32(38)24-15-16-28-27-11-5-7-13-34(27)40(35(28)21-24)26-9-3-2-4-10-26;1-17-16-32-30-23-15-29-25(21-7-3-5-9-28(21)35-29)14-19(23)13-22(31(30)33-17)18-10-11-27-24(12-18)20-6-2-4-8-26(20)34-27;1-3-7-23-17(6-1)22(14-29-23)20-11-15-12-21-16-5-2-4-8-24(16)30-25(21)13-19(15)26-18(20)9-10-27-28-26/h1-27H;2-22H,1H3;2-16H,1H3;1-14H.

What are the key properties of 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine?

20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine has a molecular weight of 2003.55 g/mol, XLogP of 40.54, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(1-benzothiophen-3-yl)-10-thia-15,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzofuran-2-yl-17-methyl-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 161327718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).