cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole

C108H155N19 — CID 157381332

IUPACcyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CN=N2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.C9H8.C8H6N2.C8H7N.C7H6N2.C5H5N.C5H6.3C4H4N2.2C4H5N.C2H3N3.13C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;13*1-2/h2*1-7H;1-6H,7H2;1-6H;1-5H,6H2;1-4H,5H2;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-2H,(H,3,4,5);13*1-2H3
InChIKeyBKXNMAAXQQMRLR-UHFFFAOYSA-N
MW1719.56 g/mol
LogP31.02
Rot. Bonds

About cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole

cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole (PubChem CID 157381332) has the molecular formula C108H155N19 and a molecular weight of 1719.56 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole.

Molecular Properties

Compound Namecyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole
PubChem CID157381332
Molecular FormulaC108H155N19
Molecular Weight1719.56 g/mol
Exact Mass1718.27
IUPAC Namecyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CN=N2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.C9H8.C8H6N2.C8H7N.C7H6N2.C5H5N.C5H6.3C4H4N2.2C4H5N.C2H3N3.13C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;13*1-2/h2*1-7H;1-6H,7H2;1-6H;1-5H,6H2;1-4H,5H2;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-2H,(H,3,4,5);13*1-2H3
InChIKeyBKXNMAAXQQMRLR-UHFFFAOYSA-N
XLogP31.02
TPSA245.16 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001719.56
LogP ≤ 531.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole with MolForge

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Related Compounds

cyclopenta-1,3-diene;ethane;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;triazine;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 161254400
cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine
CID 162104834
benzo[c]cinnoline;cyclopenta-1,3-diene;2,6-dipyridin-2-ylpyridine;ethane;1,10-phenanthroline;phenazine;pyridazine;pyridine;2-pyridin-2-ylpyridine;pyrimidine;3H-pyrrole;1,3,5-triazine
CID 157104193
benzene;2-benzofuran;2,1-benzothiazole;2-benzothiophene;2,1-benzoxazole;bis(cyclopenta-1,3-diene);furan;1H-indazole;tetrakis(1H-indene);tris(3H-indole);2H-isoindole;methane;naphthalene;1,5-naphthyridine;pyrazine;bis(pyridine);quinazoline;quinoline;thiophene
CID 160734192
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CID 163600376
1H-indene;1H-isoindole
CID 159523195
cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
CID 158080804
1H-indene;quinazoline
CID 159761989
furan;3H-indole;isoquinoline;oxane;1,3-oxazole;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;quinoline;1,3-thiazole;thiophene
CID 158304730
cinnoline;ethane;isoquinoline;naphthalene;1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 158115391
buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)
CID 162188543
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole?
The IUPAC name of cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole (CID 157381332) is cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole.
What is the SMILES notation for cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole?
The canonical SMILES for cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CN=N2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.
What is the InChIKey of cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole?
The InChIKey is BKXNMAAXQQMRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C9H8.C8H6N2.C8H7N.C7H6N2.C5H5N.C5H6.3C4H4N2.2C4H5N.C2H3N3.13C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;13*1-2/h2*1-7H;1-6H,7H2;1-6H;1-5H,6H2;1-4H,5H2;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-2H,(H,3,4,5);13*1-2H3.
What are the key properties of cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole?
cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole has a molecular weight of 1719.56 g/mol, XLogP of 31.02, 0 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole is sourced from PubChem (CID 157381332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).