cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline

C116H138N16 — CID 158080804

IUPACcinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2nnccc2c1
InChIInChI=1S/C10H8.4C9H7N.6C8H6N2.11C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-10-8;11*1-2/h1-8H;4*1-7H;6*1-6H;11*1-2H3
InChIKeyFMXVNMOUKRYFJU-UHFFFAOYSA-N
MW1756.49 g/mol
LogP32.85
Rot. Bonds

About cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline

cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline (PubChem CID 158080804) has the molecular formula C116H138N16 and a molecular weight of 1756.49 g/mol. Its IUPAC name is cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline.

Molecular Properties

Compound Namecinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
PubChem CID158080804
Molecular FormulaC116H138N16
Molecular Weight1756.49 g/mol
Exact Mass1755.13
IUPAC Namecinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2nnccc2c1
InChIInChI=1S/C10H8.4C9H7N.6C8H6N2.11C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-10-8;11*1-2/h1-8H;4*1-7H;6*1-6H;11*1-2H3
InChIKeyFMXVNMOUKRYFJU-UHFFFAOYSA-N
XLogP32.85
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.49
LogP ≤ 532.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

cinnoline;ethane;isoquinoline;naphthalene;1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 158115391
cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 162034088
cinnoline;isoquinoline;phthalazine
CID 142014837
ethane;tetrakis(2-methylpropane);1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline
CID 159253000
ethane;isoquinoline;hexakis(2-methylpropane);2-methyl-1-propan-2-ylisoindole;naphthalene;quinazoline;quinoline
CID 160955429
ethane;1,7-naphthyridine;quinoline
CID 145375138
pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine
CID 67067545
1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;pteridine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimido[4,5-d]pyrimidine;pyrimido[5,4-d]pyrimidine;quinazoline;quinoxaline
CID 167559744
1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;pyrazino[2,3-b]pyrazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimido[4,5-d]pyrimidine;pyrimido[5,4-d]pyrimidine;quinoxaline
CID 162024202
cinnoline;imidazo[1,2-c]pyrimidine;isoquinoline;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;pyrazino[2,3-b]pyrazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimido[4,5-d]pyrimidine;pyrimido[5,4-d]pyrimidine;quinazoline;quinoline;quinoxaline
CID 162065548
cinnoline;4-cinnolin-3-yl-5-isoquinolin-1-yl-6-quinolin-2-yl-1,2,3-benzotriazine;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline
CID 173045101
quinoline;quinoxaline
CID 66672759

Frequently Asked Questions

What is the IUPAC name of cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline?
The IUPAC name of cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline (CID 158080804) is cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline.
What is the SMILES notation for cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline?
The canonical SMILES for cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2nnccc2c1.
What is the InChIKey of cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline?
The InChIKey is FMXVNMOUKRYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.4C9H7N.6C8H6N2.11C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-10-8;11*1-2/h1-8H;4*1-7H;6*1-6H;11*1-2H3.
What are the key properties of cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline?
cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline has a molecular weight of 1756.49 g/mol, XLogP of 32.85, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 158080804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).