2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline

C60H52N2 — CID 23405069

IUPAC2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cccc2c1C(C(C)(C)c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C(C)(C)C5c6ccccc6Cc6cccc(C)c65)nc4c3n1)c1ccccc1C2
InChIInChI=1S/C60H52N2/c1-37-19-17-27-43-33-41-25-13-15-29-45(41)55(53(37)43)59(3,4)51-35-49(39-21-9-7-10-22-39)47-31-32-48-50(40-23-11-8-12-24-40)36-52(62-58(48)57(47)61-51)60(5,6)56-46-30-16-14-26-42(46)34-44-28-18-20-38(2)54(44)56/h7-32,35-36,55-56H,33-34H2,1-6H3
InChIKeyWBPUMUYBUHBRGI-UHFFFAOYSA-N
MW801.09 g/mol
LogP14.76
Rot. Bonds6

About 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline

2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 23405069) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID23405069
Molecular FormulaC60H52N2
Molecular Weight801.09 g/mol
Exact Mass800.41
IUPAC Name2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cccc2c1C(C(C)(C)c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C(C)(C)C5c6ccccc6Cc6cccc(C)c65)nc4c3n1)c1ccccc1C2
InChIInChI=1S/C60H52N2/c1-37-19-17-27-43-33-41-25-13-15-29-45(41)55(53(37)43)59(3,4)51-35-49(39-21-9-7-10-22-39)47-31-32-48-50(40-23-11-8-12-24-40)36-52(62-58(48)57(47)61-51)60(5,6)56-46-30-16-14-26-42(46)34-44-28-18-20-38(2)54(44)56/h7-32,35-36,55-56H,33-34H2,1-6H3
InChIKeyWBPUMUYBUHBRGI-UHFFFAOYSA-N
XLogP14.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline (CID 23405069) is 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline is Cc1cccc2c1C(C(C)(C)c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C(C)(C)C5c6ccccc6Cc6cccc(C)c65)nc4c3n1)c1ccccc1C2.
What is the InChIKey of 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is WBPUMUYBUHBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-37-19-17-27-43-33-41-25-13-15-29-45(41)55(53(37)43)59(3,4)51-35-49(39-21-9-7-10-22-39)47-31-32-48-50(40-23-11-8-12-24-40)36-52(62-58(48)57(47)61-51)60(5,6)56-46-30-16-14-26-42(46)34-44-28-18-20-38(2)54(44)56/h7-32,35-36,55-56H,33-34H2,1-6H3.
What are the key properties of 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?
2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 801.09 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[2-(1-methyl-9,10-dihydroanthracen-9-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 23405069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).