9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene

C52H42O2 — CID 102096706

IUPAC9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
SMILESCC(C)(C)c1cc2c3oc(-c4ccccc4)c(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5oc(-c6ccccc6)c(-c6ccccc6)c5c(c1)c2c43
InChIInChI=1S/C52H42O2/c1-51(2,3)35-27-37-43-39(29-35)49-46(42(32-21-13-8-14-22-32)48(53-49)34-25-17-10-18-26-34)38-28-36(52(4,5)6)30-40(44(38)43)50-45(37)41(31-19-11-7-12-20-31)47(54-50)33-23-15-9-16-24-33/h7-30H,1-6H3
InChIKeyNPXXHMMSWDHSTR-UHFFFAOYSA-N
MW698.91 g/mol
LogP15.34
Rot. Bonds4

About 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene

9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene (PubChem CID 102096706) has the molecular formula C52H42O2 and a molecular weight of 698.91 g/mol. Its IUPAC name is 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene.

Molecular Properties

Compound Name9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
PubChem CID102096706
Molecular FormulaC52H42O2
Molecular Weight698.91 g/mol
Exact Mass698.32
IUPAC Name9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
SMILESCC(C)(C)c1cc2c3oc(-c4ccccc4)c(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5oc(-c6ccccc6)c(-c6ccccc6)c5c(c1)c2c43
InChIInChI=1S/C52H42O2/c1-51(2,3)35-27-37-43-39(29-35)49-46(42(32-21-13-8-14-22-32)48(53-49)34-25-17-10-18-26-34)38-28-36(52(4,5)6)30-40(44(38)43)50-45(37)41(31-19-11-7-12-20-31)47(54-50)33-23-15-9-16-24-33/h7-30H,1-6H3
InChIKeyNPXXHMMSWDHSTR-UHFFFAOYSA-N
XLogP15.34
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene with MolForge

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Related Compounds

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N-phenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]-4-(3-phenylphenyl)aniline
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CID 164672110
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6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione
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Frequently Asked Questions

What is the IUPAC name of 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
The IUPAC name of 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene (CID 102096706) is 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene.
What is the SMILES notation for 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
The canonical SMILES for 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene is CC(C)(C)c1cc2c3oc(-c4ccccc4)c(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5oc(-c6ccccc6)c(-c6ccccc6)c5c(c1)c2c43.
What is the InChIKey of 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
The InChIKey is NPXXHMMSWDHSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42O2/c1-51(2,3)35-27-37-43-39(29-35)49-46(42(32-21-13-8-14-22-32)48(53-49)34-25-17-10-18-26-34)38-28-36(52(4,5)6)30-40(44(38)43)50-45(37)41(31-19-11-7-12-20-31)47(54-50)33-23-15-9-16-24-33/h7-30H,1-6H3.
What are the key properties of 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene has a molecular weight of 698.91 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene is sourced from PubChem (CID 102096706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).