9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine

C101H137N17 — CID 159971609

IUPAC9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ncnc2c1ccc1ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1cncnc1.c1cncnc1.c1ncncn1
InChIInChI=1S/C13H10N2.C12H9N.2C9H7N.C8H6N2.3C5H5N.2C4H4N2.C3H3N3.12C2H6/c1-9-11-7-6-10-4-2-3-5-12(10)13(11)15-8-14-9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;3*1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-4-2-6-3-5-1;12*1-2/h2-8H,1H3;1-8,13H;2*1-7H;1-6H;3*1-5H;2*1-4H;1-3H;12*1-2H3
InChIKeyOEPQZVZZHZTXQI-UHFFFAOYSA-N
MW1589.33 g/mol
LogP28.90
Rot. Bonds

About 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine

9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine (PubChem CID 159971609) has the molecular formula C101H137N17 and a molecular weight of 1589.33 g/mol. Its IUPAC name is 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine.

Molecular Properties

Compound Name9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine
PubChem CID159971609
Molecular FormulaC101H137N17
Molecular Weight1589.33 g/mol
Exact Mass1588.12
IUPAC Name9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ncnc2c1ccc1ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1cncnc1.c1cncnc1.c1ncncn1
InChIInChI=1S/C13H10N2.C12H9N.2C9H7N.C8H6N2.3C5H5N.2C4H4N2.C3H3N3.12C2H6/c1-9-11-7-6-10-4-2-3-5-12(10)13(11)15-8-14-9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;3*1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-4-2-6-3-5-1;12*1-2/h2-8H,1H3;1-8,13H;2*1-7H;1-6H;3*1-5H;2*1-4H;1-3H;12*1-2H3
InChIKeyOEPQZVZZHZTXQI-UHFFFAOYSA-N
XLogP28.90
TPSA222.03 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001589.33
LogP ≤ 528.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine?
The IUPAC name of 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine (CID 159971609) is 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine.
What is the SMILES notation for 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine?
The canonical SMILES for 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ncnc2c1ccc1ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1cncnc1.c1cncnc1.c1ncncn1.
What is the InChIKey of 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine?
The InChIKey is OEPQZVZZHZTXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2.C12H9N.2C9H7N.C8H6N2.3C5H5N.2C4H4N2.C3H3N3.12C2H6/c1-9-11-7-6-10-4-2-3-5-12(10)13(11)15-8-14-9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;3*1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-4-2-6-3-5-1;12*1-2/h2-8H,1H3;1-8,13H;2*1-7H;1-6H;3*1-5H;2*1-4H;1-3H;12*1-2H3.
What are the key properties of 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine?
9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine has a molecular weight of 1589.33 g/mol, XLogP of 28.90, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;ethane;isoquinoline;4-methylbenzo[h]quinazoline;tris(pyridine);bis(pyrimidine);quinazoline;1,3,5-triazine is sourced from PubChem (CID 159971609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).