12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C131H84N2O3S3 — CID 158906555

About 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 158906555) has the molecular formula C131H84N2O3S3 and a molecular weight of 1830.32 g/mol. Its IUPAC name is 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 158906555
• Molecular Formula: C131H84N2O3S3
• Molecular Weight: 1830.32 g/mol
• Exact Mass: 1828.56
• IUPAC Name: 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4cccnc4)cc4cc5c(cc4c3cc21)oc1ccccc15.COc1ccc(-c2cc3cc4c(cc3c3ccccc23)oc2ccccc24)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4ccccc4c4cc5c(cc34)sc3ccccc35)cc2)cc1.c1ccc2c(c1)ccc1c(-c3csc4ccccc34)cc3cc4c(cc3c12)sc1ccccc14
• InChI: InChI=1S/C38H25NS.C34H23NO.C32H18S2.C27H18O2/c1-3-12-28(13-4-1)39(29-14-5-2-6-15-29)30-21-19-26(20-22-30)33-23-27-11-7-8-16-31(27)34-24-36-32-17-9-10-18-37(32)40-38(36)25-35(33)34;1-34(2)30-11-5-3-9-22(30)28-16-26-24(20-8-7-13-35-19-20)14-21-15-29-23-10-4-6-12-32(23)36-33(29)18-25(21)27(26)17-31(28)34;1-2-8-21-19(7-1)13-14-24-26(28-18-33-29-11-5-3-10-23(28)29)15-20-16-27-22-9-4-6-12-30(22)34-31(27)17-25(20)32(21)24;1-28-19-12-10-17(11-13-19)23-14-18-15-25-22-8-4-5-9-26(22)29-27(25)16-24(18)21-7-3-2-6-20(21)23/h1-25H;3-19H,1-2H3;1-18H;2-16H,1H3
• InChIKey: JGCRFWAKLDGUCQ-UHFFFAOYSA-N
• XLogP: 38.72
• TPSA: 51.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1830.32
LogP ≤ 5	38.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 158906555) is 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(-c4cccnc4)cc4cc5c(cc4c3cc21)oc1ccccc15.COc1ccc(-c2cc3cc4c(cc3c3ccccc23)oc2ccccc24)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4ccccc4c4cc5c(cc34)sc3ccccc35)cc2)cc1.c1ccc2c(c1)ccc1c(-c3csc4ccccc34)cc3cc4c(cc3c12)sc1ccccc14.

What is the InChIKey of 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is JGCRFWAKLDGUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25NS.C34H23NO.C32H18S2.C27H18O2/c1-3-12-28(13-4-1)39(29-14-5-2-6-15-29)30-21-19-26(20-22-30)33-23-27-11-7-8-16-31(27)34-24-36-32-17-9-10-18-37(32)40-38(36)25-35(33)34;1-34(2)30-11-5-3-9-22(30)28-16-26-24(20-8-7-13-35-19-20)14-21-15-29-23-10-4-6-12-32(23)36-33(29)18-25(21)27(26)17-31(28)34;1-2-8-21-19(7-1)13-14-24-26(28-18-33-29-11-5-3-10-23(28)29)15-20-16-27-22-9-4-6-12-30(22)34-31(27)17-25(20)32(21)24;1-28-19-12-10-17(11-13-19)23-14-18-15-25-22-8-4-5-9-26(22)29-27(25)16-24(18)21-7-3-2-6-20(21)23/h1-25H;3-19H,1-2H3;1-18H;2-16H,1H3.

What are the key properties of 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 1830.32 g/mol, XLogP of 38.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-benzothiophen-3-yl)-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;3-(26,26-dimethyl-5-oxaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6,8,10,13,15,17,19(27),20,22,24-tridecaen-16-yl)pyridine;N,N-diphenyl-4-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)aniline;20-(4-methoxyphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 158906555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).