6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione

About 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione

6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 162074020) has the molecular formula C22H16ClF6N5O2 and a molecular weight of 531.84 g/mol. Its IUPAC name is 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name	6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID	162074020
Molecular Formula	C22H16ClF6N5O2
Molecular Weight	531.84 g/mol
Exact Mass	531.09
IUPAC Name	6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILES	Clc1cnc2nc1Nc1cccc(c1)NCCc1cccc(c1)N2.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C18H16ClN5.C4F6O2/c19-16-11-21-18-23-14-5-1-3-12(9-14)7-8-20-13-4-2-6-15(10-13)22-17(16)24-18;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,9-11,20H,7-8H2,(H2,21,22,23,24);
InChIKey	ZBLVKVQNTKWOPW-UHFFFAOYSA-N
XLogP	5.83
TPSA	96.01 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	1
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.84
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 162074020) is 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Clc1cnc2nc1Nc1cccc(c1)NCCc1cccc(c1)N2.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is ZBLVKVQNTKWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5.C4F6O2/c19-16-11-21-18-23-14-5-1-3-12(9-14)7-8-20-13-4-2-6-15(10-13)22-17(16)24-18;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,9-11,20H,7-8H2,(H2,21,22,23,24);.

What are the key properties of 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 531.84 g/mol, XLogP of 5.83, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 162074020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).