14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

About 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513323) has the molecular formula C52H30N4S2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name	14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID	138513323
Molecular Formula	C52H30N4S2
Molecular Weight	774.97 g/mol
Exact Mass	774.19
IUPAC Name	14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILES	c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccc7sc8ccccc8c7c6)nc6ccccc6c5c5c4sc4ccccc45)cc3)n2)cc1
InChI	InChI=1S/C52H30N4S2/c1-3-13-32(14-4-1)50-54-51(33-15-5-2-6-16-33)56-52(55-50)34-25-23-31(24-26-34)39-30-41-46(47-38-19-9-12-22-44(38)58-49(39)47)37-18-7-10-20-42(37)53-48(41)35-27-28-45-40(29-35)36-17-8-11-21-43(36)57-45/h1-30H
InChIKey	MXPVPKRLNBOEMR-UHFFFAOYSA-N
XLogP	14.64
TPSA	51.56 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513323) is 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccc7sc8ccccc8c7c6)nc6ccccc6c5c5c4sc4ccccc45)cc3)n2)cc1.

What is the InChIKey of 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is MXPVPKRLNBOEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4S2/c1-3-13-32(14-4-1)50-54-51(33-15-5-2-6-16-33)56-52(55-50)34-25-23-31(24-26-34)39-30-41-46(47-38-19-9-12-22-44(38)58-49(39)47)37-18-7-10-20-42(37)53-48(41)35-27-28-45-40(29-35)36-17-8-11-21-43(36)57-45/h1-30H.

What are the key properties of 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 774.97 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-dibenzothiophen-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).