9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C54H29N3S2 — CID 163475348

About 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 163475348) has the molecular formula C54H29N3S2 and a molecular weight of 783.98 g/mol. Its IUPAC name is 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 163475348
• Molecular Formula: C54H29N3S2
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.18
• IUPAC Name: 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: c1cc2ccc3cc4c(c5ccc(c1)c2c35)c1ccccc1n4-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3ccccc3n2)c2sc3ccccc3c2c1
• InChI: InChI=1S/C54H29N3S2/c1-5-16-43-37(14-1)52(33-23-25-48-40(26-33)35-12-3-7-18-46(35)58-48)56-54(55-43)42-29-34(28-41-36-13-4-8-19-47(36)59-53(41)42)57-44-17-6-2-15-38(44)51-39-24-22-31-11-9-10-30-20-21-32(27-45(51)57)50(39)49(30)31/h1-29H
• InChIKey: MUJPQGHJFXPRCW-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	15.69
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 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 163475348) is 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1cc2ccc3cc4c(c5ccc(c1)c2c35)c1ccccc1n4-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3ccccc3n2)c2sc3ccccc3c2c1.

What is the InChIKey of 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is MUJPQGHJFXPRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N3S2/c1-5-16-43-37(14-1)52(33-23-25-48-40(26-33)35-12-3-7-18-46(35)58-48)56-54(55-43)42-29-34(28-41-36-13-4-8-19-47(36)59-53(41)42)57-44-17-6-2-15-38(44)51-39-24-22-31-11-9-10-30-20-21-32(27-45(51)57)50(39)49(30)31/h1-29H.

What are the key properties of 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 783.98 g/mol, XLogP of 15.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 163475348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).