benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene

C144H218N6OS — CID 157255639

IUPACbenzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc(C)nc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1
InChIInChI=1S/2C14H10.2C12H10.C10H8.C9H7N.C6H8N2.C6H6.C5H5N.C4H4N2.C4H4O.C4H4S.22C2H6/c2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-5-3-7-6(2)8-4-5;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1;22*1-2/h2*1-10H;2*1-10H;1-8H;1-7H;3-4H,1-2H3;1-6H;1-5H;1-4H;2*1-4H;22*1-2H3
InChIKeyAWVZUWVOIDJQKA-UHFFFAOYSA-N
MW2081.44 g/mol
LogP49.71
Rot. Bonds2

About benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene

benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene (PubChem CID 157255639) has the molecular formula C144H218N6OS and a molecular weight of 2081.44 g/mol. Its IUPAC name is benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene.

Molecular Properties

Compound Namebenzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene
PubChem CID157255639
Molecular FormulaC144H218N6OS
Molecular Weight2081.44 g/mol
Exact Mass2079.69
IUPAC Namebenzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc(C)nc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1
InChIInChI=1S/2C14H10.2C12H10.C10H8.C9H7N.C6H8N2.C6H6.C5H5N.C4H4N2.C4H4O.C4H4S.22C2H6/c2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-5-3-7-6(2)8-4-5;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1;22*1-2/h2*1-10H;2*1-10H;1-8H;1-7H;3-4H,1-2H3;1-6H;1-5H;1-4H;2*1-4H;22*1-2H3
InChIKeyAWVZUWVOIDJQKA-UHFFFAOYSA-N
XLogP49.71
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002081.44
LogP ≤ 549.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,12,17(22),18,20-nonaene;N-phenyl-1-(3-pyridin-2-ylphenyl)ethanimine;N-phenyl-1-(3-pyridin-2-ylphenyl)methanimine;N-phenyl-1-(5-pyridin-2-ylthiophen-3-yl)methanimine;9-pyridin-2-yl-5,6-dihydrobenzo[h]quinoline;2-(4-pyridin-2-ylfuran-2-yl)pyridine;2-(3-pyridin-2-ylphenyl)pyridine;2-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]pyrimidine
CID 157645742
4-(3-Dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene
CID 139484354
7-Benzyl-5-(furan-2-yl)-8-phenyl-4-pyridin-2-yl-3-pyrimidin-2-yl-1-quinolin-2-yl-6-thiophen-2-ylisoquinoline
CID 141008286
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-5-(furan-2-yl)-2-isoquinolin-1-yl-1-quinolin-2-yl-2-thiophen-2-ylimidazol-4-yl]quinazoline
CID 141025455
4-[6-(Furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine
CID 141055041
2-[6-(1-Benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-2-quinazolin-2-yl-4-quinolin-2-ylnaphthalen-1-yl]quinoxaline
CID 141292518
2-[4-(Furan-2-yl)-5-isoquinolin-1-yl-2-quinazolin-2-yl-4-quinolin-2-yl-5-thiophen-2-ylfuran-3-yl]quinoxaline
CID 141300498
1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
CID 141421498
2-[3-Dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954952
8-[4-[4-[4-(1-Dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155077953
4-[4-[4-[4-(4-Dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155078333
5-[4-[4-[4-(4-Dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155078335

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene?
The IUPAC name of benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene (CID 157255639) is benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene.
What is the SMILES notation for benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene?
The canonical SMILES for benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc(C)nc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.
What is the InChIKey of benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene?
The InChIKey is AWVZUWVOIDJQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10.2C12H10.C10H8.C9H7N.C6H8N2.C6H6.C5H5N.C4H4N2.C4H4O.C4H4S.22C2H6/c2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-5-3-7-6(2)8-4-5;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1;22*1-2/h2*1-10H;2*1-10H;1-8H;1-7H;3-4H,1-2H3;1-6H;1-5H;1-4H;2*1-4H;22*1-2H3.
What are the key properties of benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene?
benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene has a molecular weight of 2081.44 g/mol, XLogP of 49.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene is sourced from PubChem (CID 157255639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).