11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole

C51H30N4S — CID 163656239

IUPAC11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7ccc6c54)cc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C51H30N4S/c1-2-15-33(16-3-1)49-52-50(42-22-12-17-31-13-4-7-19-36(31)42)54-51(53-49)44-30-34(29-43-39-21-9-11-24-46(39)56-48(43)44)55-45-23-10-8-20-38(45)41-28-27-37-35-18-6-5-14-32(35)25-26-40(37)47(41)55/h1-30H
InChIKeyPDJNGDNTWQKTHF-UHFFFAOYSA-N
MW730.90 g/mol
LogP13.80
Rot. Bonds4

About 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole

11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole (PubChem CID 163656239) has the molecular formula C51H30N4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole.

Molecular Properties

Compound Name11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
PubChem CID163656239
Molecular FormulaC51H30N4S
Molecular Weight730.90 g/mol
Exact Mass730.22
IUPAC Name11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7ccc6c54)cc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C51H30N4S/c1-2-15-33(16-3-1)49-52-50(42-22-12-17-31-13-4-7-19-36(31)42)54-51(53-49)44-30-34(29-43-39-21-9-11-24-46(39)56-48(43)44)55-45-23-10-8-20-38(45)41-28-27-37-35-18-6-5-14-32(35)25-26-40(37)47(41)55/h1-30H
InChIKeyPDJNGDNTWQKTHF-UHFFFAOYSA-N
XLogP13.80
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?
The IUPAC name of 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole (CID 163656239) is 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole.
What is the SMILES notation for 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?
The canonical SMILES for 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7ccc6c54)cc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?
The InChIKey is PDJNGDNTWQKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S/c1-2-15-33(16-3-1)49-52-50(42-22-12-17-31-13-4-7-19-36(31)42)54-51(53-49)44-30-34(29-43-39-21-9-11-24-46(39)56-48(43)44)55-45-23-10-8-20-38(45)41-28-27-37-35-18-6-5-14-32(35)25-26-40(37)47(41)55/h1-30H.
What are the key properties of 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?
11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole has a molecular weight of 730.90 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole is sourced from PubChem (CID 163656239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).