CID 158984204

C64H50BClN17O4 — CID 158984204

IUPAC—
SMILESC#CC1=CC=NC1.C#Cc1ccn[nH]1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccn[nH]3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[B]
InChIInChI=1S/C29H22N8O2.C24H19ClN6O2.C6H5N.C5H4N2.B/c1-18(33-28(38)25-26(30)35-36-16-6-14-31-27(25)36)23-17-20-8-5-7-19(11-12-21-13-15-32-34-21)24(20)29(39)37(23)22-9-3-2-4-10-22;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-2-6-3-4-7-5-6;1-2-5-3-4-6-7-5;/h2-10,13-18H,1H3,(H2,30,35)(H,32,34)(H,33,38);2-14H,1H3,(H2,26,29)(H,28,32);1,3-4H,5H2;1,3-4H,(H,6,7);/t18-;14-;;;/m00.../s1
InChIKeyJRCQFPOYXWXORQ-INCPHHGCSA-N
MW1167.48 g/mol
LogP7.63
Rot. Bonds8

About CID 158984204

CID 158984204 (PubChem CID 158984204) has the molecular formula C64H50BClN17O4 and a molecular weight of 1167.48 g/mol.

Molecular Properties

Compound NameCID 158984204
PubChem CID158984204
Molecular FormulaC64H50BClN17O4
Molecular Weight1167.48 g/mol
Exact Mass1166.40
IUPAC Name—
SMILESC#CC1=CC=NC1.C#Cc1ccn[nH]1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccn[nH]3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[B]
InChIInChI=1S/C29H22N8O2.C24H19ClN6O2.C6H5N.C5H4N2.B/c1-18(33-28(38)25-26(30)35-36-16-6-14-31-27(25)36)23-17-20-8-5-7-19(11-12-21-13-15-32-34-21)24(20)29(39)37(23)22-9-3-2-4-10-22;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-2-6-3-4-7-5-6;1-2-5-3-4-6-7-5;/h2-10,13-18H,1H3,(H2,30,35)(H,32,34)(H,33,38);2-14H,1H3,(H2,26,29)(H,28,32);1,3-4H,5H2;1,3-4H,(H,6,7);/t18-;14-;;;/m00.../s1
InChIKeyJRCQFPOYXWXORQ-INCPHHGCSA-N
XLogP7.63
TPSA284.34 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.48
LogP ≤ 57.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158984204?
The IUPAC name of CID 158984204 (CID 158984204) is not available.
What is the SMILES notation for CID 158984204?
The canonical SMILES for CID 158984204 is C#CC1=CC=NC1.C#Cc1ccn[nH]1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccn[nH]3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[B].
What is the InChIKey of CID 158984204?
The InChIKey is JRCQFPOYXWXORQ-INCPHHGCSA-N. The full InChI is InChI=1S/C29H22N8O2.C24H19ClN6O2.C6H5N.C5H4N2.B/c1-18(33-28(38)25-26(30)35-36-16-6-14-31-27(25)36)23-17-20-8-5-7-19(11-12-21-13-15-32-34-21)24(20)29(39)37(23)22-9-3-2-4-10-22;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-2-6-3-4-7-5-6;1-2-5-3-4-6-7-5;/h2-10,13-18H,1H3,(H2,30,35)(H,32,34)(H,33,38);2-14H,1H3,(H2,26,29)(H,28,32);1,3-4H,5H2;1,3-4H,(H,6,7);/t18-;14-;;;/m00.../s1.
What are the key properties of CID 158984204?
CID 158984204 has a molecular weight of 1167.48 g/mol, XLogP of 7.63, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158984204 is sourced from PubChem (CID 158984204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).