1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline

C46H48N4 — CID 10794402

IUPAC1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline
SMILESCC1(C)C(=C2C(C)(C)c3c(c4cccnc4c4ncccc34)C2(C)C)C(C)(C)C1=C1C(C)(C)c2c(c3cccnc3c3ncccc23)C1(C)C
InChIInChI=1S/C46H48N4/c1-41(2)29-25-17-13-21-47-33(25)34-26(18-14-22-48-34)30(29)42(3,4)37(41)39-45(9,10)40(46(39,11)12)38-43(5,6)31-27-19-15-23-49-35(27)36-28(20-16-24-50-36)32(31)44(38,7)8/h13-24H,1-12H3
InChIKeyCTWXFPXHNBXIPV-UHFFFAOYSA-N
MW656.92 g/mol
LogP11.38
Rot. Bonds

About 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline

1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline (PubChem CID 10794402) has the molecular formula C46H48N4 and a molecular weight of 656.92 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline
PubChem CID10794402
Molecular FormulaC46H48N4
Molecular Weight656.92 g/mol
Exact Mass656.39
IUPAC Name1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline
SMILESCC1(C)C(=C2C(C)(C)c3c(c4cccnc4c4ncccc34)C2(C)C)C(C)(C)C1=C1C(C)(C)c2c(c3cccnc3c3ncccc23)C1(C)C
InChIInChI=1S/C46H48N4/c1-41(2)29-25-17-13-21-47-33(25)34-26(18-14-22-48-34)30(29)42(3,4)37(41)39-45(9,10)40(46(39,11)12)38-43(5,6)31-27-19-15-23-49-35(27)36-28(20-16-24-50-36)32(31)44(38,7)8/h13-24H,1-12H3
InChIKeyCTWXFPXHNBXIPV-UHFFFAOYSA-N
XLogP11.38
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline?
The IUPAC name of 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline (CID 10794402) is 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline is CC1(C)C(=C2C(C)(C)c3c(c4cccnc4c4ncccc34)C2(C)C)C(C)(C)C1=C1C(C)(C)c2c(c3cccnc3c3ncccc23)C1(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline?
The InChIKey is CTWXFPXHNBXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4/c1-41(2)29-25-17-13-21-47-33(25)34-26(18-14-22-48-34)30(29)42(3,4)37(41)39-45(9,10)40(46(39,11)12)38-43(5,6)31-27-19-15-23-49-35(27)36-28(20-16-24-50-36)32(31)44(38,7)8/h13-24H,1-12H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline?
1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline has a molecular weight of 656.92 g/mol, XLogP of 11.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[2,2,4,4-tetramethyl-3-(1,1,3,3-tetramethylcyclopenta[f][1,10]phenanthrolin-2-ylidene)cyclobutylidene]cyclopenta[f][1,10]phenanthroline is sourced from PubChem (CID 10794402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).