27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

C114H61N9S7 — CID 159548630

About 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 159548630) has the molecular formula C114H61N9S7 and a molecular weight of 1781.27 g/mol. Its IUPAC name is 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 159548630
• Molecular Formula: C114H61N9S7
• Molecular Weight: 1781.27 g/mol
• Exact Mass: 1779.31
• IUPAC Name: 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5sc6ccccc6c5c5sc6cncnc6c5c43)c2)cc1.c1ccc2c(c1)sc1c(-n3c4ccccc4c4c5sc6ccccc6c5c5sc6cncnc6c5c43)cccc12.c1ccc2c(c1)sc1c2c2sc3cncnc3c2c2c1c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C40H21N3S2.C40H23N3S2.C34H17N3S3/c1-2-11-25-23(9-1)24-10-3-4-12-26(24)30-19-22(17-18-27(25)30)43-31-15-7-5-13-28(31)34-38(43)36-37-33(20-41-21-42-37)45-40(36)35-29-14-6-8-16-32(29)44-39(34)35;1-3-11-24(12-4-1)26-19-27(25-13-5-2-6-14-25)21-28(20-26)43-31-17-9-7-15-29(31)34-38(43)36-37-33(22-41-23-42-37)45-40(36)35-30-16-8-10-18-32(30)44-39(34)35;1-4-12-22-20(9-1)27-31(37(22)23-13-7-11-19-18-8-2-5-14-24(18)38-32(19)23)29-30-26(16-35-17-36-30)40-34(29)28-21-10-3-6-15-25(21)39-33(27)28/h1-21H;1-23H;1-17H
• InChIKey: MFCNTVWCNZKXIW-UHFFFAOYSA-N
• XLogP: 34.09
• TPSA: 92.13 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.27
LogP ≤ 5	34.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (CID 159548630) is 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5sc6ccccc6c5c5sc6cncnc6c5c43)c2)cc1.c1ccc2c(c1)sc1c(-n3c4ccccc4c4c5sc6ccccc6c5c5sc6cncnc6c5c43)cccc12.c1ccc2c(c1)sc1c2c2sc3cncnc3c2c2c1c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is MFCNTVWCNZKXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3S2.C40H23N3S2.C34H17N3S3/c1-2-11-25-23(9-1)24-10-3-4-12-26(24)30-19-22(17-18-27(25)30)43-31-15-7-5-13-28(31)34-38(43)36-37-33(20-41-21-42-37)45-40(36)35-29-14-6-8-16-32(29)44-39(34)35;1-3-11-24(12-4-1)26-19-27(25-13-5-2-6-14-25)21-28(20-26)43-31-17-9-7-15-29(31)34-38(43)36-37-33(22-41-23-42-37)45-40(36)35-30-16-8-10-18-32(30)44-39(34)35;1-4-12-22-20(9-1)27-31(37(22)23-13-7-11-19-18-8-2-5-14-24(18)38-32(19)23)29-30-26(16-35-17-36-30)40-34(29)28-21-10-3-6-15-25(21)39-33(27)28/h1-21H;1-23H;1-17H.

What are the key properties of 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 1781.27 g/mol, XLogP of 34.09, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 159548630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).