1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline

C252H339N43 — CID 167584846

IUPAC1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline
SMILESC.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nnc2ccccc2n1.CC(C)c1nncc2ccccc12.c1cc2ccncc2cn1.c1cc2ccncc2cn1.c1cc2ccncc2cn1.c1cc2cnccc2cn1.c1cc2cnccc2cn1.c1cc2nccnc2cn1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nncnc2c1.c1ccc2nnncc2c1.c1cnc2ccncc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/C11H12N2.C10H11N3.3C9H7N.13C8H6N2.3C7H5N3.19C4H10.3CH4/c1-8(2)11-10-6-4-3-5-9(10)7-12-13-11;1-7(2)10-11-8-5-3-4-6-9(8)12-13-10;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*1-3-9-6-8-2-4-10-5-7(1)8;3*1-3-9-5-8-6-10-4-2-7(1)8;1-3-7-4-2-6-10-8(7)9-5-1;2*1-2-7-6-9-5-3-8(7)10-4-1;4*1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-5-7-6(1)9-3-4-10-7;1-2-4-7-6(3-1)8-5-9-10-7;1-2-4-7-6(3-1)5-8-10-9-7;19*1-4(2)3;;;/h3-8H,1-2H3;3-7H,1-2H3;3*1-7H;13*1-6H;3*1-5H;19*4H,1-3H3;3*1H4
InChIKeyHQWRKMLGNLTOBZ-UHFFFAOYSA-N
MW3970.78 g/mol
LogP69.36
Rot. Bonds2

About 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline

1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline (PubChem CID 167584846) has the molecular formula C252H339N43 and a molecular weight of 3970.78 g/mol. Its IUPAC name is 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline.

Molecular Properties

Compound Name1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline
PubChem CID167584846
Molecular FormulaC252H339N43
Molecular Weight3970.78 g/mol
Exact Mass3967.78
IUPAC Name1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline
SMILESC.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nnc2ccccc2n1.CC(C)c1nncc2ccccc12.c1cc2ccncc2cn1.c1cc2ccncc2cn1.c1cc2ccncc2cn1.c1cc2cnccc2cn1.c1cc2cnccc2cn1.c1cc2nccnc2cn1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nncnc2c1.c1ccc2nnncc2c1.c1cnc2ccncc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/C11H12N2.C10H11N3.3C9H7N.13C8H6N2.3C7H5N3.19C4H10.3CH4/c1-8(2)11-10-6-4-3-5-9(10)7-12-13-11;1-7(2)10-11-8-5-3-4-6-9(8)12-13-10;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*1-3-9-6-8-2-4-10-5-7(1)8;3*1-3-9-5-8-6-10-4-2-7(1)8;1-3-7-4-2-6-10-8(7)9-5-1;2*1-2-7-6-9-5-3-8(7)10-4-1;4*1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-5-7-6(1)9-3-4-10-7;1-2-4-7-6(3-1)8-5-9-10-7;1-2-4-7-6(3-1)5-8-10-9-7;19*1-4(2)3;;;/h3-8H,1-2H3;3-7H,1-2H3;3*1-7H;13*1-6H;3*1-5H;19*4H,1-3H3;3*1H4
InChIKeyHQWRKMLGNLTOBZ-UHFFFAOYSA-N
XLogP69.36
TPSA554.27 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds2
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003970.78
LogP ≤ 569.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline?
The IUPAC name of 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline (CID 167584846) is 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline.
What is the SMILES notation for 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline?
The canonical SMILES for 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline is C.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nnc2ccccc2n1.CC(C)c1nncc2ccccc12.c1cc2ccncc2cn1.c1cc2ccncc2cn1.c1cc2ccncc2cn1.c1cc2cnccc2cn1.c1cc2cnccc2cn1.c1cc2nccnc2cn1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nncnc2c1.c1ccc2nnncc2c1.c1cnc2ccncc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline?
The InChIKey is HQWRKMLGNLTOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C10H11N3.3C9H7N.13C8H6N2.3C7H5N3.19C4H10.3CH4/c1-8(2)11-10-6-4-3-5-9(10)7-12-13-11;1-7(2)10-11-8-5-3-4-6-9(8)12-13-10;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*1-3-9-6-8-2-4-10-5-7(1)8;3*1-3-9-5-8-6-10-4-2-7(1)8;1-3-7-4-2-6-10-8(7)9-5-1;2*1-2-7-6-9-5-3-8(7)10-4-1;4*1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-5-7-6(1)9-3-4-10-7;1-2-4-7-6(3-1)8-5-9-10-7;1-2-4-7-6(3-1)5-8-10-9-7;19*1-4(2)3;;;/h3-8H,1-2H3;3-7H,1-2H3;3*1-7H;13*1-6H;3*1-5H;19*4H,1-3H3;3*1H4.
What are the key properties of 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline?
1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline has a molecular weight of 3970.78 g/mol, XLogP of 69.36, 2 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzotriazine;1,2,4-benzotriazine;isoquinoline;methane;nonadecakis(2-methylpropane);bis(1,6-naphthyridine);tetrakis(1,7-naphthyridine);1,8-naphthyridine;bis(2,6-naphthyridine);tris(2,7-naphthyridine);3-propan-2-yl-1,2,4-benzotriazine;1-propan-2-ylphthalazine;pyrido[3,4-b]pyrazine;quinoline;quinoxaline is sourced from PubChem (CID 167584846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).