3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline

C119H66N4OS3 — CID 157289123

About 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline

3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline (PubChem CID 157289123) has the molecular formula C119H66N4OS3 and a molecular weight of 1664.07 g/mol. Its IUPAC name is 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline
• PubChem CID: 157289123
• Molecular Formula: C119H66N4OS3
• Molecular Weight: 1664.07 g/mol
• Exact Mass: 1662.44
• IUPAC Name: 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline
• SMILES: c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)sc4c6cccc7c6c(cc54)-c4ccccc4-7)cc3)nc3ccccc32)cc1.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2sc31.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2oc31.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2sc31
• InChI: InChI=1S/C41H24N2S.C34H18N2S.C22H12O.C22H12S/c1-2-9-28(10-3-1)43-37-16-7-6-15-36(37)42-41(43)26-19-17-25(18-20-26)27-21-22-31-35-24-34-30-12-5-4-11-29(30)32-13-8-14-33(39(32)34)40(35)44-38(31)23-27;1-2-7-23-22(6-1)25-8-3-9-26-31(25)27(23)18-28-24-14-12-21(17-30(24)37-34(26)28)29-15-13-20-11-10-19-5-4-16-35-32(19)33(20)36-29;2*1-2-7-14-13(6-1)16-9-5-10-17-21(16)18(14)12-19-15-8-3-4-11-20(15)23-22(17)19/h1-24H;1-18H;2*1-12H
• InChIKey: BAOZLVOFQCNHTC-UHFFFAOYSA-N
• XLogP: 34.39
• TPSA: 56.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.07
LogP ≤ 5	34.39
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 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline?

The IUPAC name of 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline (CID 157289123) is 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline.

What is the SMILES notation for 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline?

The canonical SMILES for 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline is c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)sc4c6cccc7c6c(cc54)-c4ccccc4-7)cc3)nc3ccccc32)cc1.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2sc31.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2oc31.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2sc31.

What is the InChIKey of 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline?

The InChIKey is BAOZLVOFQCNHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2S.C34H18N2S.C22H12O.C22H12S/c1-2-9-28(10-3-1)43-37-16-7-6-15-36(37)42-41(43)26-19-17-25(18-20-26)27-21-22-31-35-24-34-30-12-5-4-11-29(30)32-13-8-14-33(39(32)34)40(35)44-38(31)23-27;1-2-7-23-22(6-1)25-8-3-9-26-31(25)27(23)18-28-24-14-12-21(17-30(24)37-34(26)28)29-15-13-20-11-10-19-5-4-16-35-32(19)33(20)36-29;2*1-2-7-14-13(6-1)16-9-5-10-17-21(16)18(14)12-19-15-8-3-4-11-20(15)23-22(17)19/h1-24H;1-18H;2*1-12H.

What are the key properties of 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline?

3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline has a molecular weight of 1664.07 g/mol, XLogP of 34.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;1-phenyl-2-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)phenyl]benzimidazole;3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;2-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaen-6-yl)-1,10-phenanthroline is sourced from PubChem (CID 157289123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).