7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]

C45H28O3 — CID 170090632

IUPAC7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]
SMILESc1ccc(Oc2ccc3c4c(ccc3c2)C2(c3ccccc3-c3ccccc32)c2ccc3cc(Oc5ccccc5)ccc3c2O4)cc1
InChIInChI=1S/C45H28O3/c1-3-11-31(12-4-1)46-33-21-23-35-29(27-33)19-25-41-43(35)48-44-36-24-22-34(47-32-13-5-2-6-14-32)28-30(36)20-26-42(44)45(41)39-17-9-7-15-37(39)38-16-8-10-18-40(38)45/h1-28H
InChIKeyJZMGIXXDCGAVNE-UHFFFAOYSA-N
MW616.72 g/mol
LogP12.05
Rot. Bonds4

About 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]

7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene] (PubChem CID 170090632) has the molecular formula C45H28O3 and a molecular weight of 616.72 g/mol. Its IUPAC name is 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene].

Molecular Properties

Compound Name7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]
PubChem CID170090632
Molecular FormulaC45H28O3
Molecular Weight616.72 g/mol
Exact Mass616.20
IUPAC Name7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]
SMILESc1ccc(Oc2ccc3c4c(ccc3c2)C2(c3ccccc3-c3ccccc32)c2ccc3cc(Oc5ccccc5)ccc3c2O4)cc1
InChIInChI=1S/C45H28O3/c1-3-11-31(12-4-1)46-33-21-23-35-29(27-33)19-25-41-43(35)48-44-36-24-22-34(47-32-13-5-2-6-14-32)28-30(36)20-26-42(44)45(41)39-17-9-7-15-37(39)38-16-8-10-18-40(38)45/h1-28H
InChIKeyJZMGIXXDCGAVNE-UHFFFAOYSA-N
XLogP12.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]?
The IUPAC name of 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene] (CID 170090632) is 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene].
What is the SMILES notation for 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]?
The canonical SMILES for 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene] is c1ccc(Oc2ccc3c4c(ccc3c2)C2(c3ccccc3-c3ccccc32)c2ccc3cc(Oc5ccccc5)ccc3c2O4)cc1.
What is the InChIKey of 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]?
The InChIKey is JZMGIXXDCGAVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28O3/c1-3-11-31(12-4-1)46-33-21-23-35-29(27-33)19-25-41-43(35)48-44-36-24-22-34(47-32-13-5-2-6-14-32)28-30(36)20-26-42(44)45(41)39-17-9-7-15-37(39)38-16-8-10-18-40(38)45/h1-28H.
What are the key properties of 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]?
7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene] has a molecular weight of 616.72 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-diphenoxyspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene] is sourced from PubChem (CID 170090632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).