3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene

C50H34N6 — CID 58454020

IUPAC3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
SMILESCc1c(C)n(-c2cnc3c(ccc4cccnc43)c2)c2c3ccccc3c3c4c(C)c(C)n(-c5cnc6c(ccc7cccnc76)c5)c4c4ccccc4c3c12
InChIInChI=1S/C50H34N6/c1-27-29(3)55(35-23-33-19-17-31-11-9-21-51-45(31)47(33)53-25-35)49-39-15-7-6-14-38(39)44-42-28(2)30(4)56(50(42)40-16-8-5-13-37(40)43(44)41(27)49)36-24-34-20-18-32-12-10-22-52-46(32)48(34)54-26-36/h5-26H,1-4H3
InChIKeyFJAFXAFEMYOARU-UHFFFAOYSA-N
MW718.86 g/mol
LogP12.46
Rot. Bonds2

About 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene

3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene (PubChem CID 58454020) has the molecular formula C50H34N6 and a molecular weight of 718.86 g/mol. Its IUPAC name is 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene.

Molecular Properties

Compound Name3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
PubChem CID58454020
Molecular FormulaC50H34N6
Molecular Weight718.86 g/mol
Exact Mass718.28
IUPAC Name3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
SMILESCc1c(C)n(-c2cnc3c(ccc4cccnc43)c2)c2c3ccccc3c3c4c(C)c(C)n(-c5cnc6c(ccc7cccnc76)c5)c4c4ccccc4c3c12
InChIInChI=1S/C50H34N6/c1-27-29(3)55(35-23-33-19-17-31-11-9-21-51-45(31)47(33)53-25-35)49-39-15-7-6-14-38(39)44-42-28(2)30(4)56(50(42)40-16-8-5-13-37(40)43(44)41(27)49)36-24-34-20-18-32-12-10-22-52-46(32)48(34)54-26-36/h5-26H,1-4H3
InChIKeyFJAFXAFEMYOARU-UHFFFAOYSA-N
XLogP12.46
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene with MolForge

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Related Compounds

12-(1,10-phenanthrolin-3-yl)-11-phenylindolo[2,3-a]carbazole
CID 118501870
1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole
CID 58142260
11-(1,10-phenanthrolin-3-yl)-12-phenylphosphindolo[2,3-a]carbazole 12-oxide
CID 121310442
bis(1,10-phenanthroline);ruthenium
CID 15001085
3-bromo-1,10-phenanthroline;ruthenium
CID 59061228
15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454061
9-[8-(1,10-phenanthrolin-3-yl)quinolin-3-yl]-9-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,17-nonaene
CID 129013145
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium
CID 155747317
3,8-di(anthracen-2-yl)-1,2,6,7-tetramethylindolo[7,6-g]indole
CID 58175201
5,11-bis(benzo[h]quinolin-8-yl)indolo[3,2-b]carbazole
CID 118487867
6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
CID 140873162
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011

Frequently Asked Questions

What is the IUPAC name of 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
The IUPAC name of 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene (CID 58454020) is 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene.
What is the SMILES notation for 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
The canonical SMILES for 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene is Cc1c(C)n(-c2cnc3c(ccc4cccnc43)c2)c2c3ccccc3c3c4c(C)c(C)n(-c5cnc6c(ccc7cccnc76)c5)c4c4ccccc4c3c12.
What is the InChIKey of 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
The InChIKey is FJAFXAFEMYOARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N6/c1-27-29(3)55(35-23-33-19-17-31-11-9-21-51-45(31)47(33)53-25-35)49-39-15-7-6-14-38(39)44-42-28(2)30(4)56(50(42)40-16-8-5-13-37(40)43(44)41(27)49)36-24-34-20-18-32-12-10-22-52-46(32)48(34)54-26-36/h5-26H,1-4H3.
What are the key properties of 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene has a molecular weight of 718.86 g/mol, XLogP of 12.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene is sourced from PubChem (CID 58454020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).