benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine

C120H184N6OS2 — CID 158110357

IUPACbenzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cncnc1.c1ncncn1
InChIInChI=1S/C14H10.C12H8O.C12H8S.2C10H8.C6H6.C5H5N.C4H4N2.C4H4S.C3H3N3.20C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;1-4-2-6-3-5-1;20*1-2/h1-10H;2*1-8H;2*1-8H;1-6H;1-5H;1-4H;1-4H;1-3H;20*1-2H3
InChIKeyFQIXCIBTDHDWQX-UHFFFAOYSA-N
MW1790.97 g/mol
LogP42.70
Rot. Bonds

About benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine

benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine (PubChem CID 158110357) has the molecular formula C120H184N6OS2 and a molecular weight of 1790.97 g/mol. Its IUPAC name is benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine.

Molecular Properties

Compound Namebenzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine
PubChem CID158110357
Molecular FormulaC120H184N6OS2
Molecular Weight1790.97 g/mol
Exact Mass1789.40
IUPAC Namebenzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cncnc1.c1ncncn1
InChIInChI=1S/C14H10.C12H8O.C12H8S.2C10H8.C6H6.C5H5N.C4H4N2.C4H4S.C3H3N3.20C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;1-4-2-6-3-5-1;20*1-2/h1-10H;2*1-8H;2*1-8H;1-6H;1-5H;1-4H;1-4H;1-3H;20*1-2H3
InChIKeyFQIXCIBTDHDWQX-UHFFFAOYSA-N
XLogP42.70
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001790.97
LogP ≤ 542.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519473
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519725
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-2-yl)-1,3,5-triazine
CID 147710318
2-[6-[4-(4-Tert-butylphenyl)-6-[8-[6-[4-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-6-phenyldibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-4-yl]quinazoline
CID 148308671
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 155096700
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096713
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096731
2-Dibenzofuran-2-yl-4-(4-fluorophenyl)-6-[2-(4-pyridin-4-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 156341426
2-Dibenzofuran-2-yl-4-(4-fluorophenyl)-6-[2-(2-pyridin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 156341436
6-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849393

Frequently Asked Questions

What is the IUPAC name of benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine?
The IUPAC name of benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine (CID 158110357) is benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine.
What is the SMILES notation for benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine?
The canonical SMILES for benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cncnc1.c1ncncn1.
What is the InChIKey of benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine?
The InChIKey is FQIXCIBTDHDWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C12H8O.C12H8S.2C10H8.C6H6.C5H5N.C4H4N2.C4H4S.C3H3N3.20C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;1-4-2-6-3-5-1;20*1-2/h1-10H;2*1-8H;2*1-8H;1-6H;1-5H;1-4H;1-4H;1-3H;20*1-2H3.
What are the key properties of benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine?
benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine has a molecular weight of 1790.97 g/mol, XLogP of 42.70, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dibenzofuran;dibenzothiophene;ethane;naphthalene;phenanthrene;pyridine;pyrimidine;thiophene;1,3,5-triazine is sourced from PubChem (CID 158110357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).