9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene

C72H92O4 — CID 102347035

IUPAC9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene
SMILESCCCCCC[C@@H](C)Oc1ccc(C(c2ccc(O[C@H](C)CCCCCC)cc2)=c2c(=C(c3ccc(O[C@H](C)CCCCCC)cc3)c3ccc(O[C@H](C)CCCCCC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C72H92O4/c1-9-13-17-21-29-53(5)73-61-45-37-57(38-46-61)69(58-39-47-62(48-40-58)74-54(6)30-22-18-14-10-2)71-67-35-27-25-33-65(67)66-34-26-28-36-68(66)72(71)70(59-41-49-63(50-42-59)75-55(7)31-23-19-15-11-3)60-43-51-64(52-44-60)76-56(8)32-24-20-16-12-4/h25-28,33-56H,9-24,29-32H2,1-8H3/t53-,54-,55-,56-/m1/s1
InChIKeyFCPHCUFDXOCHAE-FQFJSIKISA-N
MW1021.52 g/mol
LogP19.44
Rot. Bonds32

About 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene

9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene (PubChem CID 102347035) has the molecular formula C72H92O4 and a molecular weight of 1021.52 g/mol. Its IUPAC name is 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene.

Molecular Properties

Compound Name9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene
PubChem CID102347035
Molecular FormulaC72H92O4
Molecular Weight1021.52 g/mol
Exact Mass1020.70
IUPAC Name9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene
SMILESCCCCCC[C@@H](C)Oc1ccc(C(c2ccc(O[C@H](C)CCCCCC)cc2)=c2c(=C(c3ccc(O[C@H](C)CCCCCC)cc3)c3ccc(O[C@H](C)CCCCCC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C72H92O4/c1-9-13-17-21-29-53(5)73-61-45-37-57(38-46-61)69(58-39-47-62(48-40-58)74-54(6)30-22-18-14-10-2)71-67-35-27-25-33-65(67)66-34-26-28-36-68(66)72(71)70(59-41-49-63(50-42-59)75-55(7)31-23-19-15-11-3)60-43-51-64(52-44-60)76-56(8)32-24-20-16-12-4/h25-28,33-56H,9-24,29-32H2,1-8H3/t53-,54-,55-,56-/m1/s1
InChIKeyFCPHCUFDXOCHAE-FQFJSIKISA-N
XLogP19.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.52
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decan-2-yloxybenzene
CID 12838331
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
4-heptan-2-yloxybenzenethiol
CID 19843806
4-hexan-2-yloxybenzoic acid
CID 19593666
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002

Frequently Asked Questions

What is the IUPAC name of 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene?
The IUPAC name of 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene (CID 102347035) is 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene.
What is the SMILES notation for 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene?
The canonical SMILES for 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene is CCCCCC[C@@H](C)Oc1ccc(C(c2ccc(O[C@H](C)CCCCCC)cc2)=c2c(=C(c3ccc(O[C@H](C)CCCCCC)cc3)c3ccc(O[C@H](C)CCCCCC)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene?
The InChIKey is FCPHCUFDXOCHAE-FQFJSIKISA-N. The full InChI is InChI=1S/C72H92O4/c1-9-13-17-21-29-53(5)73-61-45-37-57(38-46-61)69(58-39-47-62(48-40-58)74-54(6)30-22-18-14-10-2)71-67-35-27-25-33-65(67)66-34-26-28-36-68(66)72(71)70(59-41-49-63(50-42-59)75-55(7)31-23-19-15-11-3)60-43-51-64(52-44-60)76-56(8)32-24-20-16-12-4/h25-28,33-56H,9-24,29-32H2,1-8H3/t53-,54-,55-,56-/m1/s1.
What are the key properties of 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene?
9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene has a molecular weight of 1021.52 g/mol, XLogP of 19.44, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene is sourced from PubChem (CID 102347035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).