CID 161096715

C72H107ClN28O9 — CID 161096715

IUPAC—

SMILESC.C.C=Cc1ccc2cc(C)cc([N+](=O)[O-])c2n1.CC.CC=O.CN(C)CCN.Cc1cc(N)c2nc(CCNCCN(C)C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(CCNCCN(C)C)ccc2c1.Cc1ccc(N)c([N+](=O)[O-])c1.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl

InChIInChI=1S/C16H22N4O2.C16H24N4.C12H10N2O2.C11H10N2O2.C7H8N2O2.C4H12N2.C2H4O.C2H6.2CH4.ClHN12.H2/c1-12-10-13-4-5-14(6-7-17-8-9-19(2)3)18-16(13)15(11-12)20(21)22;1-12-10-13-4-5-14(19-16(13)15(17)11-12)6-7-18-8-9-20(2)3;1-3-10-5-4-9-6-8(2)7-11(14(15)16)12(9)13-10;1-7-5-9-4-3-8(2)12-11(9)10(6-7)13(14)15;1-5-2-3-6(8)7(4-5)9(10)11;1-6(2)4-3-5;1-2-3;1-2;;;1-3-5-7-9-11-13-12-10-8-6-4-2;/h4-5,10-11,17H,6-9H2,1-3H3;4-5,10-11,18H,6-9,17H2,1-3H3;3-7H,1H2,2H3;3-6H,1-2H3;2-4H,8H2,1H3;3-5H2,1-2H3;2H,1H3;1-2H3;2*1H4;2H;1H/b;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;/i;;;;;;;;;;;1+2D

InChIKeyUHWXBERCBGHCJV-LYRBAWATSA-N

MW1547.30 g/mol

LogP16.57

Rot. Bonds24

About CID 161096715

CID 161096715 (PubChem CID 161096715) has the molecular formula C72H107ClN28O9 and a molecular weight of 1547.30 g/mol.

Molecular Properties

Compound Name	CID 161096715
PubChem CID	161096715
Molecular Formula	C72H107ClN28O9
Molecular Weight	1547.30 g/mol
Exact Mass	1545.86
IUPAC Name	—
SMILES	C.C.C=Cc1ccc2cc(C)cc([N+](=O)[O-])c2n1.CC.CC=O.CN(C)CCN.Cc1cc(N)c2nc(CCNCCN(C)C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(CCNCCN(C)C)ccc2c1.Cc1ccc(N)c([N+](=O)[O-])c1.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChI	InChI=1S/C16H22N4O2.C16H24N4.C12H10N2O2.C11H10N2O2.C7H8N2O2.C4H12N2.C2H4O.C2H6.2CH4.ClHN12.H2/c1-12-10-13-4-5-14(6-7-17-8-9-19(2)3)18-16(13)15(11-12)20(21)22;1-12-10-13-4-5-14(19-16(13)15(17)11-12)6-7-18-8-9-20(2)3;1-3-10-5-4-9-6-8(2)7-11(14(15)16)12(9)13-10;1-7-5-9-4-3-8(2)12-11(9)10(6-7)13(14)15;1-5-2-3-6(8)7(4-5)9(10)11;1-6(2)4-3-5;1-2-3;1-2;;;1-3-5-7-9-11-13-12-10-8-6-4-2;/h4-5,10-11,17H,6-9H2,1-3H3;4-5,10-11,18H,6-9,17H2,1-3H3;3-7H,1H2,2H3;3-6H,1-2H3;2-4H,8H2,1H3;3-5H2,1-2H3;2H,1H3;1-2H3;2*1H4;2H;1H/b;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;/i;;;;;;;;;;;1+2D
InChIKey	UHWXBERCBGHCJV-LYRBAWATSA-N
XLogP	16.57
TPSA	512.84 Å²
H-Bond Donors	6
H-Bond Acceptors	23
Rotatable Bonds	24
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.30
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161096715?

The IUPAC name of CID 161096715 (CID 161096715) is not available.

What is the SMILES notation for CID 161096715?

The canonical SMILES for CID 161096715 is C.C.C=Cc1ccc2cc(C)cc([N+](=O)[O-])c2n1.CC.CC=O.CN(C)CCN.Cc1cc(N)c2nc(CCNCCN(C)C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(CCNCCN(C)C)ccc2c1.Cc1ccc(N)c([N+](=O)[O-])c1.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl.

What is the InChIKey of CID 161096715?

The InChIKey is UHWXBERCBGHCJV-LYRBAWATSA-N. The full InChI is InChI=1S/C16H22N4O2.C16H24N4.C12H10N2O2.C11H10N2O2.C7H8N2O2.C4H12N2.C2H4O.C2H6.2CH4.ClHN12.H2/c1-12-10-13-4-5-14(6-7-17-8-9-19(2)3)18-16(13)15(11-12)20(21)22;1-12-10-13-4-5-14(19-16(13)15(17)11-12)6-7-18-8-9-20(2)3;1-3-10-5-4-9-6-8(2)7-11(14(15)16)12(9)13-10;1-7-5-9-4-3-8(2)12-11(9)10(6-7)13(14)15;1-5-2-3-6(8)7(4-5)9(10)11;1-6(2)4-3-5;1-2-3;1-2;;;1-3-5-7-9-11-13-12-10-8-6-4-2;/h4-5,10-11,17H,6-9H2,1-3H3;4-5,10-11,18H,6-9,17H2,1-3H3;3-7H,1H2,2H3;3-6H,1-2H3;2-4H,8H2,1H3;3-5H2,1-2H3;2H,1H3;1-2H3;2*1H4;2H;1H/b;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;/i;;;;;;;;;;;1+2D.

What are the key properties of CID 161096715?

CID 161096715 has a molecular weight of 1547.30 g/mol, XLogP of 16.57, 24 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161096715 is sourced from PubChem (CID 161096715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).