2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline

C56H38N4 — CID 89024603

IUPAC2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc5ccc6cccnc6c5n4)c4cc5c(cc4c(-c4ccc6ccc7cccnc7c6n4)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C56H38N4/c1-55(2)43-15-7-5-13-35(43)37-27-39-41(29-45(37)55)50(48-24-22-34-20-18-32-12-10-26-58-52(32)54(34)60-48)42-30-46-38(36-14-6-8-16-44(36)56(46,3)4)28-40(42)49(39)47-23-21-33-19-17-31-11-9-25-57-51(31)53(33)59-47/h5-30H,1-4H3
InChIKeyCCGONGBTOZMYFL-UHFFFAOYSA-N
MW766.95 g/mol
LogP14.13
Rot. Bonds2

About 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline

2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline (PubChem CID 89024603) has the molecular formula C56H38N4 and a molecular weight of 766.95 g/mol. Its IUPAC name is 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline
PubChem CID89024603
Molecular FormulaC56H38N4
Molecular Weight766.95 g/mol
Exact Mass766.31
IUPAC Name2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc5ccc6cccnc6c5n4)c4cc5c(cc4c(-c4ccc6ccc7cccnc7c6n4)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C56H38N4/c1-55(2)43-15-7-5-13-35(43)37-27-39-41(29-45(37)55)50(48-24-22-34-20-18-32-12-10-26-58-52(32)54(34)60-48)42-30-46-38(36-14-6-8-16-44(36)56(46,3)4)28-40(42)49(39)47-23-21-33-19-17-31-11-9-25-57-51(31)53(33)59-47/h5-30H,1-4H3
InChIKeyCCGONGBTOZMYFL-UHFFFAOYSA-N
XLogP14.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline?
The IUPAC name of 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline (CID 89024603) is 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2cc3c(-c4ccc5ccc6cccnc6c5n4)c4cc5c(cc4c(-c4ccc6ccc7cccnc7c6n4)c3cc21)C(C)(C)c1ccccc1-5.
What is the InChIKey of 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline?
The InChIKey is CCGONGBTOZMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4/c1-55(2)43-15-7-5-13-35(43)37-27-39-41(29-45(37)55)50(48-24-22-34-20-18-32-12-10-26-58-52(32)54(34)60-48)42-30-46-38(36-14-6-8-16-44(36)56(46,3)4)28-40(42)49(39)47-23-21-33-19-17-31-11-9-25-57-51(31)53(33)59-47/h5-30H,1-4H3.
What are the key properties of 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline?
2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline has a molecular weight of 766.95 g/mol, XLogP of 14.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12,12,20,20-tetramethyl-2-(1,10-phenanthrolin-2-yl)-16-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]-1,10-phenanthroline is sourced from PubChem (CID 89024603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).