anthracene;dibenzothiophene;nonadecane

C45H58S — CID 87963246

IUPACanthracene;dibenzothiophene;nonadecane
SMILESCCCCCCCCCCCCCCCCCCC.c1ccc2c(c1)sc1ccccc12.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C19H40.C14H10.C12H8S/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3-19H2,1-2H3;1-10H;1-8H
InChIKeyIVWVXCSDQOWACG-UHFFFAOYSA-N
MW631.03 g/mol
LogP15.71
Rot. Bonds16

About anthracene;dibenzothiophene;nonadecane

anthracene;dibenzothiophene;nonadecane (PubChem CID 87963246) has the molecular formula C45H58S and a molecular weight of 631.03 g/mol. Its IUPAC name is anthracene;dibenzothiophene;nonadecane.

Molecular Properties

Compound Nameanthracene;dibenzothiophene;nonadecane
PubChem CID87963246
Molecular FormulaC45H58S
Molecular Weight631.03 g/mol
Exact Mass630.43
IUPAC Nameanthracene;dibenzothiophene;nonadecane
SMILESCCCCCCCCCCCCCCCCCCC.c1ccc2c(c1)sc1ccccc12.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C19H40.C14H10.C12H8S/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3-19H2,1-2H3;1-10H;1-8H
InChIKeyIVWVXCSDQOWACG-UHFFFAOYSA-N
XLogP15.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.03
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

heptane;phenanthrene
CID 157482146
anthracene;hexan-1-ol
CID 174457209
bis(dibenzothiophene);ethane
CID 143921746
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 140901514
2-hexylthiochromen-4-one
CID 102347360
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
dibenzothiophene;methane
CID 162233710
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003

Frequently Asked Questions

What is the IUPAC name of anthracene;dibenzothiophene;nonadecane?
The IUPAC name of anthracene;dibenzothiophene;nonadecane (CID 87963246) is anthracene;dibenzothiophene;nonadecane.
What is the SMILES notation for anthracene;dibenzothiophene;nonadecane?
The canonical SMILES for anthracene;dibenzothiophene;nonadecane is CCCCCCCCCCCCCCCCCCC.c1ccc2c(c1)sc1ccccc12.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;dibenzothiophene;nonadecane?
The InChIKey is IVWVXCSDQOWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40.C14H10.C12H8S/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3-19H2,1-2H3;1-10H;1-8H.
What are the key properties of anthracene;dibenzothiophene;nonadecane?
anthracene;dibenzothiophene;nonadecane has a molecular weight of 631.03 g/mol, XLogP of 15.71, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;dibenzothiophene;nonadecane is sourced from PubChem (CID 87963246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).