3,6,9,10-tetrabutoxyphenanthrene

C30H42O4 — CID 58825721

IUPAC3,6,9,10-tetrabutoxyphenanthrene
SMILESCCCCOc1ccc2c(OCCCC)c(OCCCC)c3ccc(OCCCC)cc3c2c1
InChIInChI=1S/C30H42O4/c1-5-9-17-31-23-13-15-25-27(21-23)28-22-24(32-18-10-6-2)14-16-26(28)30(34-20-12-8-4)29(25)33-19-11-7-3/h13-16,21-22H,5-12,17-20H2,1-4H3
InChIKeyDHCOVEZFGQIKPN-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.71
Rot. Bonds16

About 3,6,9,10-tetrabutoxyphenanthrene

3,6,9,10-tetrabutoxyphenanthrene (PubChem CID 58825721) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 3,6,9,10-tetrabutoxyphenanthrene.

Molecular Properties

Compound Name3,6,9,10-tetrabutoxyphenanthrene
PubChem CID58825721
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name3,6,9,10-tetrabutoxyphenanthrene
SMILESCCCCOc1ccc2c(OCCCC)c(OCCCC)c3ccc(OCCCC)cc3c2c1
InChIInChI=1S/C30H42O4/c1-5-9-17-31-23-13-15-25-27(21-23)28-22-24(32-18-10-6-2)14-16-26(28)30(34-20-12-8-4)29(25)33-19-11-7-3/h13-16,21-22H,5-12,17-20H2,1-4H3
InChIKeyDHCOVEZFGQIKPN-UHFFFAOYSA-N
XLogP8.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.71
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

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CID 164675772
1,4-dipentoxybenzene
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2-butoxy-7-fluorophenanthrene
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1,4-di(tetradecoxy)benzene
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1,4-di(pentacontoxy)benzene
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7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
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Frequently Asked Questions

What is the IUPAC name of 3,6,9,10-tetrabutoxyphenanthrene?
The IUPAC name of 3,6,9,10-tetrabutoxyphenanthrene (CID 58825721) is 3,6,9,10-tetrabutoxyphenanthrene.
What is the SMILES notation for 3,6,9,10-tetrabutoxyphenanthrene?
The canonical SMILES for 3,6,9,10-tetrabutoxyphenanthrene is CCCCOc1ccc2c(OCCCC)c(OCCCC)c3ccc(OCCCC)cc3c2c1.
What is the InChIKey of 3,6,9,10-tetrabutoxyphenanthrene?
The InChIKey is DHCOVEZFGQIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-5-9-17-31-23-13-15-25-27(21-23)28-22-24(32-18-10-6-2)14-16-26(28)30(34-20-12-8-4)29(25)33-19-11-7-3/h13-16,21-22H,5-12,17-20H2,1-4H3.
What are the key properties of 3,6,9,10-tetrabutoxyphenanthrene?
3,6,9,10-tetrabutoxyphenanthrene has a molecular weight of 466.66 g/mol, XLogP of 8.71, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,10-tetrabutoxyphenanthrene is sourced from PubChem (CID 58825721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).