CID 167549493

C199H347BN20OY- — CID 167549493

IUPAC—
SMILESCC(C)(C)/[C-]=C(\N)C(C)(C)C.CC(C)(C)c1ccc(C2CC2)nc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ncn(C2CC2)c1C(C)(C)C.CC(C)n1cnc(C(C)(C)C)c1C(C)(C)C.CC1=NCC(C(C)(C)C)=C1C(C)(C)C.CC1=NCC(C(C)(C)C)=C1C(C)(C)C.CCC1=NCC(C(C)(C)C)=C1C(C)(C)C.CCn1cnc(C(C)(C)C)c1C(C)(C)C.CN1C(=O)CC(C(C)(C)C)=C1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)n1.Cc1ccnc(C(C)(C)C)c1C(C)(C)C.Cc1cnc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)c1C(C)(C)C.[B].[Y]
InChIInChI=1S/C16H25N.C14H24N2.C14H26N2.3C14H23N.C14H25N.C13H24N2.C13H23NO.2C13H23N.C13H21N.2C12H22N2.C10H20N.B.Y/c1-15(2,3)12-9-10-13(11-7-8-11)17-14(12)16(4,5)6;1-13(2,3)11-12(14(4,5)6)16(9-15-11)10-7-8-10;1-10(2)16-9-15-11(13(3,4)5)12(16)14(6,7)8;1-10-8-11(13(2,3)4)12(15-9-10)14(5,6)7;1-10-8-9-15-12(14(5,6)7)11(10)13(2,3)4;1-10-8-9-11(13(2,3)4)12(15-10)14(5,6)7;1-8-11-12(14(5,6)7)10(9-15-11)13(2,3)4;1-8-15-9-14-10(12(2,3)4)11(15)13(5,6)7;1-12(2,3)9-8-10(15)14(7)11(9)13(4,5)6;2*1-9-11(13(5,6)7)10(8-14-9)12(2,3)4;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-9(2,3)7-8(11)10(4,5)6;;/h9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;9-10H,1-8H3;3*8-9H,1-7H3;8-9H2,1-7H3;9H,8H2,1-7H3;8H2,1-7H3;2*8H2,1-7H3;7-9H,1-6H3;2*8H,1-7H3;11H2,1-6H3;;/q;;;;;;;;;;;;;;-1;;
InChIKeyDPXIEHDOENOOFF-UHFFFAOYSA-N
MW3135.82 g/mol
LogP55.06
Rot. Bonds5

About CID 167549493

CID 167549493 (PubChem CID 167549493) has the molecular formula C199H347BN20OY- and a molecular weight of 3135.82 g/mol.

Molecular Properties

Compound NameCID 167549493
PubChem CID167549493
Molecular FormulaC199H347BN20OY-
Molecular Weight3135.82 g/mol
Exact Mass3133.69
IUPAC Name—
SMILESCC(C)(C)/[C-]=C(\N)C(C)(C)C.CC(C)(C)c1ccc(C2CC2)nc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ncn(C2CC2)c1C(C)(C)C.CC(C)n1cnc(C(C)(C)C)c1C(C)(C)C.CC1=NCC(C(C)(C)C)=C1C(C)(C)C.CC1=NCC(C(C)(C)C)=C1C(C)(C)C.CCC1=NCC(C(C)(C)C)=C1C(C)(C)C.CCn1cnc(C(C)(C)C)c1C(C)(C)C.CN1C(=O)CC(C(C)(C)C)=C1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)n1.Cc1ccnc(C(C)(C)C)c1C(C)(C)C.Cc1cnc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)c1C(C)(C)C.[B].[Y]
InChIInChI=1S/C16H25N.C14H24N2.C14H26N2.3C14H23N.C14H25N.C13H24N2.C13H23NO.2C13H23N.C13H21N.2C12H22N2.C10H20N.B.Y/c1-15(2,3)12-9-10-13(11-7-8-11)17-14(12)16(4,5)6;1-13(2,3)11-12(14(4,5)6)16(9-15-11)10-7-8-10;1-10(2)16-9-15-11(13(3,4)5)12(16)14(6,7)8;1-10-8-11(13(2,3)4)12(15-9-10)14(5,6)7;1-10-8-9-15-12(14(5,6)7)11(10)13(2,3)4;1-10-8-9-11(13(2,3)4)12(15-10)14(5,6)7;1-8-11-12(14(5,6)7)10(9-15-11)13(2,3)4;1-8-15-9-14-10(12(2,3)4)11(15)13(5,6)7;1-12(2,3)9-8-10(15)14(7)11(9)13(4,5)6;2*1-9-11(13(5,6)7)10(8-14-9)12(2,3)4;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-9(2,3)7-8(11)10(4,5)6;;/h9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;9-10H,1-8H3;3*8-9H,1-7H3;8-9H2,1-7H3;9H,8H2,1-7H3;8H2,1-7H3;2*8H2,1-7H3;7-9H,1-6H3;2*8H,1-7H3;11H2,1-6H3;;/q;;;;;;;;;;;;;;-1;;
InChIKeyDPXIEHDOENOOFF-UHFFFAOYSA-N
XLogP55.06
TPSA236.96 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003135.82
LogP ≤ 555.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167549493?
The IUPAC name of CID 167549493 (CID 167549493) is not available.
What is the SMILES notation for CID 167549493?
The canonical SMILES for CID 167549493 is CC(C)(C)/[C-]=C(\N)C(C)(C)C.CC(C)(C)c1ccc(C2CC2)nc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ncn(C2CC2)c1C(C)(C)C.CC(C)n1cnc(C(C)(C)C)c1C(C)(C)C.CC1=NCC(C(C)(C)C)=C1C(C)(C)C.CC1=NCC(C(C)(C)C)=C1C(C)(C)C.CCC1=NCC(C(C)(C)C)=C1C(C)(C)C.CCn1cnc(C(C)(C)C)c1C(C)(C)C.CN1C(=O)CC(C(C)(C)C)=C1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)n1.Cc1ccnc(C(C)(C)C)c1C(C)(C)C.Cc1cnc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)c1C(C)(C)C.[B].[Y].
What is the InChIKey of CID 167549493?
The InChIKey is DPXIEHDOENOOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C14H24N2.C14H26N2.3C14H23N.C14H25N.C13H24N2.C13H23NO.2C13H23N.C13H21N.2C12H22N2.C10H20N.B.Y/c1-15(2,3)12-9-10-13(11-7-8-11)17-14(12)16(4,5)6;1-13(2,3)11-12(14(4,5)6)16(9-15-11)10-7-8-10;1-10(2)16-9-15-11(13(3,4)5)12(16)14(6,7)8;1-10-8-11(13(2,3)4)12(15-9-10)14(5,6)7;1-10-8-9-15-12(14(5,6)7)11(10)13(2,3)4;1-10-8-9-11(13(2,3)4)12(15-10)14(5,6)7;1-8-11-12(14(5,6)7)10(9-15-11)13(2,3)4;1-8-15-9-14-10(12(2,3)4)11(15)13(5,6)7;1-12(2,3)9-8-10(15)14(7)11(9)13(4,5)6;2*1-9-11(13(5,6)7)10(8-14-9)12(2,3)4;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-9(2,3)7-8(11)10(4,5)6;;/h9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;9-10H,1-8H3;3*8-9H,1-7H3;8-9H2,1-7H3;9H,8H2,1-7H3;8H2,1-7H3;2*8H2,1-7H3;7-9H,1-6H3;2*8H,1-7H3;11H2,1-6H3;;/q;;;;;;;;;;;;;;-1;;.
What are the key properties of CID 167549493?
CID 167549493 has a molecular weight of 3135.82 g/mol, XLogP of 55.06, 5 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167549493 is sourced from PubChem (CID 167549493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).