CID 161100489

C71H78BF3N9O10 — CID 161100489

IUPAC—
SMILESCCO.CC[B]F.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(C#N)c1ccc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.FF
InChIInChI=1S/C34H33N5O4.C33H34N4O5.C2H5BF.C2H6O.F2/c1-33(42-21-27-15-9-4-10-16-27)31(41-20-26-13-7-3-8-14-26)29(22-40-19-25-11-5-2-6-12-25)43-34(33,23-35)30-18-17-28-32(36)37-24-38-39(28)30;1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-2-3-4;1-2-3;1-2/h2-18,24,29,31H,19-22H2,1H3,(H2,36,37,38);2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);2H2,1H3;3H,2H2,1H3;/t29-,31-,33-,34?;28-,30-,32-,33?;;;/m11.../s1
InChIKeyVGBOQERDUGZHSM-NJMZLXPBSA-N
MW1285.26 g/mol
LogP11.69
Rot. Bonds23

About CID 161100489

CID 161100489 (PubChem CID 161100489) has the molecular formula C71H78BF3N9O10 and a molecular weight of 1285.26 g/mol.

Molecular Properties

Compound NameCID 161100489
PubChem CID161100489
Molecular FormulaC71H78BF3N9O10
Molecular Weight1285.26 g/mol
Exact Mass1284.59
IUPAC Name—
SMILESCCO.CC[B]F.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(C#N)c1ccc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.FF
InChIInChI=1S/C34H33N5O4.C33H34N4O5.C2H5BF.C2H6O.F2/c1-33(42-21-27-15-9-4-10-16-27)31(41-20-26-13-7-3-8-14-26)29(22-40-19-25-11-5-2-6-12-25)43-34(33,23-35)30-18-17-28-32(36)37-24-38-39(28)30;1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-2-3-4;1-2-3;1-2/h2-18,24,29,31H,19-22H2,1H3,(H2,36,37,38);2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);2H2,1H3;3H,2H2,1H3;/t29-,31-,33-,34?;28-,30-,32-,33?;;;/m11.../s1
InChIKeyVGBOQERDUGZHSM-NJMZLXPBSA-N
XLogP11.69
TPSA250.51 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.26
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile;trichloroborane
CID 162119782
CID 160856629
CID 160856629
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 135371923
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 170560367
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane
CID 162179826
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]methanol
CID 58527294
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
CID 159597144
CID 159597144
7-[(2R,3R,4R,5R)-2-(methyliminomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134443534

Frequently Asked Questions

What is the IUPAC name of CID 161100489?
The IUPAC name of CID 161100489 (CID 161100489) is not available.
What is the SMILES notation for CID 161100489?
The canonical SMILES for CID 161100489 is CCO.CC[B]F.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(C#N)c1ccc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.FF.
What is the InChIKey of CID 161100489?
The InChIKey is VGBOQERDUGZHSM-NJMZLXPBSA-N. The full InChI is InChI=1S/C34H33N5O4.C33H34N4O5.C2H5BF.C2H6O.F2/c1-33(42-21-27-15-9-4-10-16-27)31(41-20-26-13-7-3-8-14-26)29(22-40-19-25-11-5-2-6-12-25)43-34(33,23-35)30-18-17-28-32(36)37-24-38-39(28)30;1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-2-3-4;1-2-3;1-2/h2-18,24,29,31H,19-22H2,1H3,(H2,36,37,38);2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);2H2,1H3;3H,2H2,1H3;/t29-,31-,33-,34?;28-,30-,32-,33?;;;/m11.../s1.
What are the key properties of CID 161100489?
CID 161100489 has a molecular weight of 1285.26 g/mol, XLogP of 11.69, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161100489 is sourced from PubChem (CID 161100489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).