10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron

C78H76FeN3O3- — CID 139169523

IUPAC10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron
SMILESCC(C)c1cccc(C(C)C)c1/N=C1/C(=O)c2ccccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1/N=C1/C(=O)c2ccccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1Nc1c([O-])c2ccccc2c2ccccc12.[Fe]
InChIInChI=1S/C26H27NO.2C26H25NO.Fe/c3*1-16(2)18-14-9-15-19(17(3)4)24(18)27-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)26(25)28;/h5-17,27-28H,1-4H3;2*5-17H,1-4H3;/p-1/b;2*27-25+;
InChIKeyBELCDNWNGMIZAV-NJUGPOEGSA-M
MW1159.33 g/mol
LogP20.89
Rot. Bonds10

About 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron

10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron (PubChem CID 139169523) has the molecular formula C78H76FeN3O3- and a molecular weight of 1159.33 g/mol. Its IUPAC name is 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron.

Molecular Properties

Compound Name10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron
PubChem CID139169523
Molecular FormulaC78H76FeN3O3-
Molecular Weight1159.33 g/mol
Exact Mass1158.52
IUPAC Name10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron
SMILESCC(C)c1cccc(C(C)C)c1/N=C1/C(=O)c2ccccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1/N=C1/C(=O)c2ccccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1Nc1c([O-])c2ccccc2c2ccccc12.[Fe]
InChIInChI=1S/C26H27NO.2C26H25NO.Fe/c3*1-16(2)18-14-9-15-19(17(3)4)24(18)27-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)26(25)28;/h5-17,27-28H,1-4H3;2*5-17H,1-4H3;/p-1/b;2*27-25+;
InChIKeyBELCDNWNGMIZAV-NJUGPOEGSA-M
XLogP20.89
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.33
LogP ≤ 520.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane
CID 139157818
N-[2,6-di(propan-2-yl)phenyl]-1,2,3,4-tetrahydrofluoren-9-imine
CID 46867979
N-[2,6-di(propan-2-yl)phenyl]pyrrolo[1,2-a]indol-4-imine
CID 46867838
N-(2-methylphosphanylphenyl)-2,6-di(propan-2-yl)aniline
CID 58961695
6,11-dioxotetracene-5,12-diolate
CID 102258482
N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine
CID 22292706
N-[2-[[4-[2-[4-[[2-[2,6-di(propan-2-yl)anilino]phenyl]methylideneamino]-3,5-dimethylphenyl]phenyl]-2,6-dimethylphenyl]iminomethyl]phenyl]-2,6-di(propan-2-yl)aniline
CID 11286257
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
CID 87878787
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
3-[2,6-di(propan-2-yl)phenyl]imino-1,4,7-trimethylindol-2-one
CID 139203243
1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 90084908
4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine
CID 102203933

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron?
The IUPAC name of 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron (CID 139169523) is 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron.
What is the SMILES notation for 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron?
The canonical SMILES for 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron is CC(C)c1cccc(C(C)C)c1/N=C1/C(=O)c2ccccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1/N=C1/C(=O)c2ccccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1Nc1c([O-])c2ccccc2c2ccccc12.[Fe].
What is the InChIKey of 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron?
The InChIKey is BELCDNWNGMIZAV-NJUGPOEGSA-M. The full InChI is InChI=1S/C26H27NO.2C26H25NO.Fe/c3*1-16(2)18-14-9-15-19(17(3)4)24(18)27-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)26(25)28;/h5-17,27-28H,1-4H3;2*5-17H,1-4H3;/p-1/b;2*27-25+;.
What are the key properties of 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron?
10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron has a molecular weight of 1159.33 g/mol, XLogP of 20.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,6-di(propan-2-yl)anilino]phenanthren-9-olate;bis(10-[2,6-di(propan-2-yl)phenyl]iminophenanthren-9-one);iron is sourced from PubChem (CID 139169523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).