CID 158179631

C11H65K2N169P2 — CID 158179631

IUPAC—

SMILESC.C.C.C.C.C.C.C.C.[2H]CC.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[P-].[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[P-].[K+].[K+]

InChIInChI=1S/C2H6.9CH4.2K.2HN81P.7H3N/c1-2;;;;;;;;;;;;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82;;;;;;;/h1-2H3;9*1H4;;;2*1H;7*1H3/q;;;;;;;;;;2*+1;2*-1;;;;;;;/b;;;;;;;;;;;;2*2-1+,4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+,24-23+,26-25+,28-27+,30-29+,32-31+,34-33+,36-35+,38-37+,40-39+,42-41+,44-43+,46-45+,48-47+,50-49+,52-51+,54-53+,56-55+,58-57+,60-59+,62-61+,64-63+,66-65+,68-67+,70-69+,72-71+,74-73+,76-75+,78-77+,80-79+;;;;;;;/i1D;;;;;;;;;;;;;;;;;;;;/hD7

InChIKeyFYKPLUGQRXRFSB-OHIGIGGASA-N

MW2713.02 g/mol

LogP33.59

Rot. Bonds80

About CID 158179631

CID 158179631 (PubChem CID 158179631) has the molecular formula C11H65K2N169P2 and a molecular weight of 2713.02 g/mol.

Molecular Properties

Compound Name	CID 158179631
PubChem CID	158179631
Molecular Formula	C11H65K2N169P2
Molecular Weight	2713.02 g/mol
Exact Mass	2711.95
IUPAC Name	—
SMILES	C.C.C.C.C.C.C.C.C.[2H]CC.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[P-].[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[P-].[K+].[K+]
InChI	InChI=1S/C2H6.9CH4.2K.2HN81P.7H3N/c1-2;;;;;;;;;;;;21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82;;;;;;;/h1-2H3;91H4;;;21H;71H3/q;;;;;;;;;;2+1;2-1;;;;;;;/b;;;;;;;;;;;;2*2-1+,4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+,24-23+,26-25+,28-27+,30-29+,32-31+,34-33+,36-35+,38-37+,40-39+,42-41+,44-43+,46-45+,48-47+,50-49+,52-51+,54-53+,56-55+,58-57+,60-59+,62-61+,64-63+,66-65+,68-67+,70-69+,72-71+,74-73+,76-75+,78-77+,80-79+;;;;;;;/i1D;;;;;;;;;;;;;;;;;;;;/hD7
InChIKey	FYKPLUGQRXRFSB-OHIGIGGASA-N
XLogP	33.59
TPSA	2270.30 Å²
H-Bond Donors	9
H-Bond Acceptors	9
Rotatable Bonds	80
Heavy Atoms	184
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.02
LogP ≤ 5	33.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158179631?

The IUPAC name of CID 158179631 (CID 158179631) is not available.

What is the SMILES notation for CID 158179631?

The canonical SMILES for CID 158179631 is C.C.C.C.C.C.C.C.C.[2H]CC.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[2H]N.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[P-].[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[P-].[K+].[K+].

What is the InChIKey of CID 158179631?

The InChIKey is FYKPLUGQRXRFSB-OHIGIGGASA-N. The full InChI is InChI=1S/C2H6.9CH4.2K.2HN81P.7H3N/c1-2;;;;;;;;;;;;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82;;;;;;;/h1-2H3;9*1H4;;;2*1H;7*1H3/q;;;;;;;;;;2*+1;2*-1;;;;;;;/b;;;;;;;;;;;;2*2-1+,4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+,24-23+,26-25+,28-27+,30-29+,32-31+,34-33+,36-35+,38-37+,40-39+,42-41+,44-43+,46-45+,48-47+,50-49+,52-51+,54-53+,56-55+,58-57+,60-59+,62-61+,64-63+,66-65+,68-67+,70-69+,72-71+,74-73+,76-75+,78-77+,80-79+;;;;;;;/i1D;;;;;;;;;;;;;;;;;;;;/hD7.

What are the key properties of CID 158179631?

CID 158179631 has a molecular weight of 2713.02 g/mol, XLogP of 33.59, 80 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158179631 is sourced from PubChem (CID 158179631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).