4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene

C56H52 — CID 101004068

IUPAC4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene
SMILESc1ccc2cc(C34C[C@@H]5C[C@@H](CC(c6ccc(-c7ccc(C89C[C@H]%10C[C@@H](C8)CC(c8cccc%11ccc%12ccccc%12c8%11)(C%10)C9)cc7)cc6)(C5)C3)C4)ccc2c1
InChIInChI=1S/C56H52/c1-2-8-46-26-49(23-18-41(46)6-1)55-31-37-24-38(32-55)28-53(27-37,35-55)47-19-14-42(15-20-47)43-16-21-48(22-17-43)54-29-39-25-40(30-54)34-56(33-39,36-54)51-11-5-9-45-13-12-44-7-3-4-10-50(44)52(45)51/h1-23,26,37-40H,24-25,27-36H2/t37-,38+,39-,40+,53?,54?,55?,56?
InChIKeyKMFDGOQCXCANHK-QPHZETOOSA-N
MW725.03 g/mol
LogP14.39
Rot. Bonds5

About 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene

4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene (PubChem CID 101004068) has the molecular formula C56H52 and a molecular weight of 725.03 g/mol. Its IUPAC name is 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene.

Molecular Properties

Compound Name4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene
PubChem CID101004068
Molecular FormulaC56H52
Molecular Weight725.03 g/mol
Exact Mass724.41
IUPAC Name4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene
SMILESc1ccc2cc(C34C[C@@H]5C[C@@H](CC(c6ccc(-c7ccc(C89C[C@H]%10C[C@@H](C8)CC(c8cccc%11ccc%12ccccc%12c8%11)(C%10)C9)cc7)cc6)(C5)C3)C4)ccc2c1
InChIInChI=1S/C56H52/c1-2-8-46-26-49(23-18-41(46)6-1)55-31-37-24-38(32-55)28-53(27-37,35-55)47-19-14-42(15-20-47)43-16-21-48(22-17-43)54-29-39-25-40(30-54)34-56(33-39,36-54)51-11-5-9-45-13-12-44-7-3-4-10-50(44)52(45)51/h1-23,26,37-40H,24-25,27-36H2/t37-,38+,39-,40+,53?,54?,55?,56?
InChIKeyKMFDGOQCXCANHK-QPHZETOOSA-N
XLogP14.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene?
The IUPAC name of 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene (CID 101004068) is 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene.
What is the SMILES notation for 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene?
The canonical SMILES for 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene is c1ccc2cc(C34C[C@@H]5C[C@@H](CC(c6ccc(-c7ccc(C89C[C@H]%10C[C@@H](C8)CC(c8cccc%11ccc%12ccccc%12c8%11)(C%10)C9)cc7)cc6)(C5)C3)C4)ccc2c1.
What is the InChIKey of 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene?
The InChIKey is KMFDGOQCXCANHK-QPHZETOOSA-N. The full InChI is InChI=1S/C56H52/c1-2-8-46-26-49(23-18-41(46)6-1)55-31-37-24-38(32-55)28-53(27-37,35-55)47-19-14-42(15-20-47)43-16-21-48(22-17-43)54-29-39-25-40(30-54)34-56(33-39,36-54)51-11-5-9-45-13-12-44-7-3-4-10-50(44)52(45)51/h1-23,26,37-40H,24-25,27-36H2/t37-,38+,39-,40+,53?,54?,55?,56?.
What are the key properties of 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene?
4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene has a molecular weight of 725.03 g/mol, XLogP of 14.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene is sourced from PubChem (CID 101004068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).