2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene

C44H50 — CID 123877985

IUPAC2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
SMILESCC(C)(C)c1ccc2c(c1)cc(-c1cc3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc13)c1cc(C(C)(C)C)ccc12
InChIInChI=1S/C44H50/c1-41(2,3)29-13-17-33-27(21-29)23-37(39-25-31(43(7,8)9)15-19-35(33)39)38-24-28-22-30(42(4,5)6)14-18-34(28)36-20-16-32(26-40(36)38)44(10,11)12/h13-26H,1-12H3
InChIKeyYOBKCFRMIZWYKT-UHFFFAOYSA-N
MW578.88 g/mol
LogP13.16
Rot. Bonds1

About 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene

2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene (PubChem CID 123877985) has the molecular formula C44H50 and a molecular weight of 578.88 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
PubChem CID123877985
Molecular FormulaC44H50
Molecular Weight578.88 g/mol
Exact Mass578.39
IUPAC Name2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
SMILESCC(C)(C)c1ccc2c(c1)cc(-c1cc3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc13)c1cc(C(C)(C)C)ccc12
InChIInChI=1S/C44H50/c1-41(2,3)29-13-17-33-27(21-29)23-37(39-25-31(43(7,8)9)15-19-35(33)39)38-24-28-22-30(42(4,5)6)14-18-34(28)36-20-16-32(26-40(36)38)44(10,11)12/h13-26H,1-12H3
InChIKeyYOBKCFRMIZWYKT-UHFFFAOYSA-N
XLogP13.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 513.16
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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Related Compounds

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3,6-ditert-butyl-1-(3,6-ditert-butyl-2-methylidenenaphthalen-1-ylidene)-2-methylidenenaphthalene
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2,6,9-tritert-butylcarbazole
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1,7-ditert-butylnaphthalene
CID 59350345
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CID 3019609
(3,7-ditert-butylnaphthalen-1-yl)boronic acid
CID 58068101
3,9-ditert-butylisoindolo[2,1-a]quinoline
CID 159003286
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CID 640604
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CID 58454218
2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine
CID 131964922
1-(2-amino-6-tert-butylnaphthalen-1-yl)-6-tert-butylnaphthalen-2-amine
CID 118283497

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene?
The IUPAC name of 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene (CID 123877985) is 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene.
What is the SMILES notation for 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene?
The canonical SMILES for 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene is CC(C)(C)c1ccc2c(c1)cc(-c1cc3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc13)c1cc(C(C)(C)C)ccc12.
What is the InChIKey of 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene?
The InChIKey is YOBKCFRMIZWYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50/c1-41(2,3)29-13-17-33-27(21-29)23-37(39-25-31(43(7,8)9)15-19-35(33)39)38-24-28-22-30(42(4,5)6)14-18-34(28)36-20-16-32(26-40(36)38)44(10,11)12/h13-26H,1-12H3.
What are the key properties of 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene?
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene has a molecular weight of 578.88 g/mol, XLogP of 13.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene is sourced from PubChem (CID 123877985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).