19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene

C130H78N8OS2 — CID 160642696

About 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene

19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene (PubChem CID 160642696) has the molecular formula C130H78N8OS2 and a molecular weight of 1832.24 g/mol. Its IUPAC name is 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
• PubChem CID: 160642696
• Molecular Formula: C130H78N8OS2
• Molecular Weight: 1832.24 g/mol
• Exact Mass: 1830.57
• IUPAC Name: 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
• SMILES: c1ccc(-c2cccc(-n3c4cc5sc6ccccc6c5cc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7c(cc6n(-c6ccccc6)c5cc43)oc3ccccc37)nc3ccccc23)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3cc4c5ccccc5n(-c5cc6ccccc6c6ccccc56)c4cc32)cc1
• InChI: InChI=1S/C44H26N4O.C44H26N2S.C42H26N2S/c1-3-13-27(14-4-1)43-31-19-7-10-20-36(31)45-44(46-43)48-37-21-11-8-17-29(37)32-23-33-34-24-35-30-18-9-12-22-41(30)49-42(35)26-40(34)47(38(33)25-39(32)48)28-15-5-2-6-16-28;1-2-13-28(14-3-1)45-40-25-41-34(23-35(40)36-24-37-33-19-9-11-21-43(33)47-44(37)26-42(36)45)32-18-8-10-20-38(32)46(41)39-22-27-12-4-5-15-29(27)30-16-6-7-17-31(30)39;1-3-12-27(13-4-1)28-14-11-17-30(22-28)44-39-25-38-33(31-18-7-9-20-37(31)43(38)29-15-5-2-6-16-29)23-34(39)35-24-36-32-19-8-10-21-41(32)45-42(36)26-40(35)44/h1-26H;1-26H;1-26H
• InChIKey: RJJPBQWIQPNNRE-UHFFFAOYSA-N
• XLogP: 35.86
• TPSA: 68.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.24
LogP ≤ 5	35.86
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 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?

The IUPAC name of 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene (CID 160642696) is 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene.

What is the SMILES notation for 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?

The canonical SMILES for 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene is c1ccc(-c2cccc(-n3c4cc5sc6ccccc6c5cc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7c(cc6n(-c6ccccc6)c5cc43)oc3ccccc37)nc3ccccc23)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3cc4c5ccccc5n(-c5cc6ccccc6c6ccccc56)c4cc32)cc1.

What is the InChIKey of 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?

The InChIKey is RJJPBQWIQPNNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O.C44H26N2S.C42H26N2S/c1-3-13-27(14-4-1)43-31-19-7-10-20-36(31)45-44(46-43)48-37-21-11-8-17-29(37)32-23-33-34-24-35-30-18-9-12-22-41(30)49-42(35)26-40(34)47(38(33)25-39(32)48)28-15-5-2-6-16-28;1-2-13-28(14-3-1)45-40-25-41-34(23-35(40)36-24-37-33-19-9-11-21-43(33)47-44(37)26-42(36)45)32-18-8-10-20-38(32)46(41)39-22-27-12-4-5-15-29(27)30-16-6-7-17-31(30)39;1-3-12-27(13-4-1)28-14-11-17-30(22-28)44-39-25-38-33(31-18-7-9-20-37(31)43(38)29-15-5-2-6-16-29)23-34(39)35-24-36-32-19-8-10-21-41(32)45-42(36)26-40(35)44/h1-26H;1-26H;1-26H.

What are the key properties of 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?

19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene has a molecular weight of 1832.24 g/mol, XLogP of 35.86, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-phenanthren-9-yl-15-phenyl-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;19-phenyl-15-(3-phenylphenyl)-11-thia-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene;15-phenyl-19-(4-phenylquinazolin-2-yl)-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 160642696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).