3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron

C14H16Cl3FeN4 — CID 11395537

IUPAC3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron
SMILESCl[Fe](Cl)Cl.c1cc2nc(c1)CNCc1cccc(n1)CNC2
InChIInChI=1S/C14H16N4.3ClH.Fe/c1-3-11-7-15-9-13-5-2-6-14(18-13)10-16-8-12(4-1)17-11;;;;/h1-6,15-16H,7-10H2;3*1H;/q;;;;+3/p-3
InChIKeyNSWNTYVUUKVLRT-UHFFFAOYSA-K
MW402.51 g/mol
LogP3.44
Rot. Bonds

About 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron

3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron (PubChem CID 11395537) has the molecular formula C14H16Cl3FeN4 and a molecular weight of 402.51 g/mol. Its IUPAC name is 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron.

Molecular Properties

Compound Name3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron
PubChem CID11395537
Molecular FormulaC14H16Cl3FeN4
Molecular Weight402.51 g/mol
Exact Mass400.98
IUPAC Name3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron
SMILESCl[Fe](Cl)Cl.c1cc2nc(c1)CNCc1cccc(n1)CNC2
InChIInChI=1S/C14H16N4.3ClH.Fe/c1-3-11-7-15-9-13-5-2-6-14(18-13)10-16-8-12(4-1)17-11;;;;/h1-6,15-16H,7-10H2;3*1H;/q;;;;+3/p-3
InChIKeyNSWNTYVUUKVLRT-UHFFFAOYSA-K
XLogP3.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 15069690
3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
CID 86751731
6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
CID 161101695
(4R,9S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 162300662
(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59602778
(14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59897822
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
CID 137393075
tetrakis(dichloromanganese);tetrakis((4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene)
CID 161374572
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-14-one
CID 137393074
7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol
CID 101010342

Frequently Asked Questions

What is the IUPAC name of 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron?
The IUPAC name of 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron (CID 11395537) is 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron.
What is the SMILES notation for 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron?
The canonical SMILES for 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron is Cl[Fe](Cl)Cl.c1cc2nc(c1)CNCc1cccc(n1)CNC2.
What is the InChIKey of 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron?
The InChIKey is NSWNTYVUUKVLRT-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H16N4.3ClH.Fe/c1-3-11-7-15-9-13-5-2-6-14(18-13)10-16-8-12(4-1)17-11;;;;/h1-6,15-16H,7-10H2;3*1H;/q;;;;+3/p-3.
What are the key properties of 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron?
3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron has a molecular weight of 402.51 g/mol, XLogP of 3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron is sourced from PubChem (CID 11395537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).