22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene

C56H33N3S2 — CID 134549920

About 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene

22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene (PubChem CID 134549920) has the molecular formula C56H33N3S2 and a molecular weight of 812.04 g/mol. Its IUPAC name is 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene.

Molecular Properties

• Compound Name: 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene
• PubChem CID: 134549920
• Molecular Formula: C56H33N3S2
• Molecular Weight: 812.04 g/mol
• Exact Mass: 811.21
• IUPAC Name: 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene
• SMILES: C1=CC2Sc3nc(-c4ccccc4)c(-n4c5ccccc5c5c6ccccc6c6c(sc7ccc8cc(-c9cc%10ccccc%10c%10ccccc9%10)ccc8c76)c54)nc3C2C=C1
• InChI: InChI=1S/C56H33N3S2/c1-2-14-32(15-3-1)51-55(57-52-43-23-11-13-25-46(43)61-56(52)58-51)59-45-24-12-10-22-42(45)48-40-20-8-9-21-41(40)50-49-37-28-26-35(30-34(37)27-29-47(49)60-54(50)53(48)59)44-31-33-16-4-5-17-36(33)38-18-6-7-19-39(38)44/h1-31,43,46H
• InChIKey: LLKLTJGAFYHSQD-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?

The IUPAC name of 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene (CID 134549920) is 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene.

What is the SMILES notation for 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?

The canonical SMILES for 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene is C1=CC2Sc3nc(-c4ccccc4)c(-n4c5ccccc5c5c6ccccc6c6c(sc7ccc8cc(-c9cc%10ccccc%10c%10ccccc9%10)ccc8c76)c54)nc3C2C=C1.

What is the InChIKey of 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?

The InChIKey is LLKLTJGAFYHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S2/c1-2-14-32(15-3-1)51-55(57-52-43-23-11-13-25-46(43)61-56(52)58-51)59-45-24-12-10-22-42(45)48-40-20-8-9-21-41(40)50-49-37-28-26-35(30-34(37)27-29-47(49)60-54(50)53(48)59)44-31-33-16-4-5-17-36(33)38-18-6-7-19-39(38)44/h1-31,43,46H.

What are the key properties of 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?

22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene has a molecular weight of 812.04 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene is sourced from PubChem (CID 134549920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).