4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine

C60H33N5S — CID 163582210

About 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine

4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163582210) has the molecular formula C60H33N5S and a molecular weight of 856.03 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 163582210
• Molecular Formula: C60H33N5S
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.25
• IUPAC Name: 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-n2c3ccc4c5c3c3c2cccc3n2c3ccccc3c3ccc(c5c32)n4-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c(n2)sc2ccccc23)cc1
• InChI: InChI=1S/C60H33N5S/c1-2-14-37(15-3-1)63-46-22-12-23-47-53(46)54-48(63)31-32-49-55(54)56-50(30-29-42-41-19-8-10-21-45(41)64(47)58(42)56)65(49)60-61-57(52-43-20-9-11-24-51(43)66-59(52)62-60)35-27-25-34(26-28-35)44-33-36-13-4-5-16-38(36)39-17-6-7-18-40(39)44/h1-33H
• InChIKey: GIMVZSQPKRCOIT-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 40.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 163582210) is 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2c3ccc4c5c3c3c2cccc3n2c3ccccc3c3ccc(c5c32)n4-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c(n2)sc2ccccc23)cc1.

What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is GIMVZSQPKRCOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33N5S/c1-2-14-37(15-3-1)63-46-22-12-23-47-53(46)54-48(63)31-32-49-55(54)56-50(30-29-42-41-19-8-10-21-45(41)64(47)58(42)56)65(49)60-61-57(52-43-20-9-11-24-51(43)66-59(52)62-60)35-27-25-34(26-28-35)44-33-36-13-4-5-16-38(36)39-17-6-7-18-40(39)44/h1-33H.

What are the key properties of 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine?

4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 856.03 g/mol, XLogP of 16.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163582210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).