10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C103H62N8OS2 — CID 157465933

About 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 157465933) has the molecular formula C103H62N8OS2 and a molecular weight of 1491.82 g/mol. Its IUPAC name is 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
• PubChem CID: 157465933
• Molecular Formula: C103H62N8OS2
• Molecular Weight: 1491.82 g/mol
• Exact Mass: 1490.45
• IUPAC Name: 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ncc32)c1.c1ccc(-c2cc(-n3c4cc5c(cc4c4ncccc43)sc3ccccc35)nc(-c3ccccc3)n2)cc1.c1ccc2c(c1)cc(-c1ccc(-n3c4cnccc4c4ccc5c6ccccc6sc5c43)cc1)c1ccccc12
• InChI: InChI=1S/C37H22N2S.C33H20N4S.C33H20N2O/c1-2-8-26-24(7-1)21-33(28-10-4-3-9-27(26)28)23-13-15-25(16-14-23)39-34-22-38-20-19-29(34)31-17-18-32-30-11-5-6-12-35(30)40-37(32)36(31)39;1-3-10-21(11-4-1)26-20-31(36-33(35-26)22-12-5-2-6-13-22)37-27-15-9-17-34-32(27)25-19-30-24(18-28(25)37)23-14-7-8-16-29(23)38-30;1-2-9-22-18-24(17-16-21(22)8-1)23-10-7-11-25(19-23)35-28-14-5-3-12-26(28)31-29(35)20-34-32-27-13-4-6-15-30(27)36-33(31)32/h1-22H;1-20H;1-20H
• InChIKey: BUMBMLNOFZMOBS-UHFFFAOYSA-N
• XLogP: 28.09
• TPSA: 92.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.82
LogP ≤ 5	28.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 157465933) is 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

What is the SMILES notation for 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The canonical SMILES for 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is c1cc(-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ncc32)c1.c1ccc(-c2cc(-n3c4cc5c(cc4c4ncccc43)sc3ccccc35)nc(-c3ccccc3)n2)cc1.c1ccc2c(c1)cc(-c1ccc(-n3c4cnccc4c4ccc5c6ccccc6sc5c43)cc1)c1ccccc12.

What is the InChIKey of 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The InChIKey is BUMBMLNOFZMOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2S.C33H20N4S.C33H20N2O/c1-2-8-26-24(7-1)21-33(28-10-4-3-9-27(26)28)23-13-15-25(16-14-23)39-34-22-38-20-19-29(34)31-17-18-32-30-11-5-6-12-35(30)40-37(32)36(31)39;1-3-10-21(11-4-1)26-20-31(36-33(35-26)22-12-5-2-6-13-22)37-27-15-9-17-34-32(27)25-19-30-24(18-28(25)37)23-14-7-8-16-29(23)38-30;1-2-9-22-18-24(17-16-21(22)8-1)23-10-7-11-25(19-23)35-28-14-5-3-12-26(28)31-29(35)20-34-32-27-13-4-6-15-30(27)36-33(31)32/h1-22H;1-20H;1-20H.

What are the key properties of 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 1491.82 g/mol, XLogP of 28.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 157465933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).