(2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline

C66H98N6O2V — CID 158658304

IUPAC(2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline
SMILESC=c1c(=[V])c2cc(C)ccc2c(=C)n1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2ncccc2c1.Cc1ccc2nccnc2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1
InChIInChI=1S/C13H13N.C10H9N.C9H8N2.2C8H7NO.9C2H6.V/c1-9-5-6-13-11(3)14(4)10(2)8-12(13)7-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-2-3-8-9(6-7)11-5-4-10-8;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-7-8(4-6)10-5-9-7;9*1-2;/h5-7H,2-3H2,1,4H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3;9*1-2H3;
InChIKeyICKVZXVFVAWDCP-UHFFFAOYSA-N
MW1058.49 g/mol
LogP19.38
Rot. Bonds

About (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline

(2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline (PubChem CID 158658304) has the molecular formula C66H98N6O2V and a molecular weight of 1058.49 g/mol. Its IUPAC name is (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline.

Molecular Properties

Compound Name(2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline
PubChem CID158658304
Molecular FormulaC66H98N6O2V
Molecular Weight1058.49 g/mol
Exact Mass1057.72
IUPAC Name(2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline
SMILESC=c1c(=[V])c2cc(C)ccc2c(=C)n1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2ncccc2c1.Cc1ccc2nccnc2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1
InChIInChI=1S/C13H13N.C10H9N.C9H8N2.2C8H7NO.9C2H6.V/c1-9-5-6-13-11(3)14(4)10(2)8-12(13)7-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-2-3-8-9(6-7)11-5-4-10-8;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-7-8(4-6)10-5-9-7;9*1-2;/h5-7H,2-3H2,1,4H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3;9*1-2H3;
InChIKeyICKVZXVFVAWDCP-UHFFFAOYSA-N
XLogP19.38
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.49
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Clk1-IN-1
CID 129318964
1,3-Bis(2-(quinolin-6-yl)benzo[d]oxazol-5-yl)benzene
CID 86724828
Benzoxazolophenanthridine
CID 129723909
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958484
2-[4-[4-[2-[4-[4-[5,6-Bis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
CID 57958515
2-[4-[4-[6-Pyridin-2-yl-2-[4-[4-[4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]pyridin-3-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958541
2-[4-[4-[3-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-ylpyridin-2-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958577
4-Methyl-2-[4-[4-[2-[4-[4-[7-methyl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
CID 88590516
4-Methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole
CID 88590517
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-4-methyl-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole
CID 88590518
2-[4-[4-[3-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole
CID 88590522
1-[4-[(15-Fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-4-yl)methyl]piperazin-1-yl]ethanone
CID 89904682

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline?
The IUPAC name of (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline (CID 158658304) is (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline.
What is the SMILES notation for (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline?
The canonical SMILES for (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline is C=c1c(=[V])c2cc(C)ccc2c(=C)n1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2ncccc2c1.Cc1ccc2nccnc2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.
What is the InChIKey of (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline?
The InChIKey is ICKVZXVFVAWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C10H9N.C9H8N2.2C8H7NO.9C2H6.V/c1-9-5-6-13-11(3)14(4)10(2)8-12(13)7-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-2-3-8-9(6-7)11-5-4-10-8;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-7-8(4-6)10-5-9-7;9*1-2;/h5-7H,2-3H2,1,4H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3;9*1-2H3;.
What are the key properties of (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline?
(2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline has a molecular weight of 1058.49 g/mol, XLogP of 19.38, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline is sourced from PubChem (CID 158658304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).