4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene

C30H34 — CID 59845242

IUPAC4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
SMILESCC(C)(C)c1ccc2ccc3c(C(C)(C)C)cc4ccc(C(C)(C)C)c5c4c3c2c1-5
InChIInChI=1S/C30H34/c1-28(2,3)20-14-11-17-10-13-19-22(30(7,8)9)16-18-12-15-21(29(4,5)6)27-24(18)25(19)23(17)26(20)27/h10-16H,1-9H3
InChIKeyYWUPJBXWNZHMKV-UHFFFAOYSA-N
MW394.60 g/mol
LogP9.02
Rot. Bonds

About 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene

4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene (PubChem CID 59845242) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene.

Molecular Properties

Compound Name4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
PubChem CID59845242
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
SMILESCC(C)(C)c1ccc2ccc3c(C(C)(C)C)cc4ccc(C(C)(C)C)c5c4c3c2c1-5
InChIInChI=1S/C30H34/c1-28(2,3)20-14-11-17-10-13-19-22(30(7,8)9)16-18-12-15-21(29(4,5)6)27-24(18)25(19)23(17)26(20)27/h10-16H,1-9H3
InChIKeyYWUPJBXWNZHMKV-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene with MolForge

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Related Compounds

1-tert-butylcoronene
CID 23533016
4,6,9,11-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene;4,6,9,14-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13,15,17-nonaene;4,6,9,16-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene;4,9,11,16-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene;6,9,11,14-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
CID 159907651
1,6-ditert-butylpyrene
CID 628771
4,10-ditert-butylpyrene
CID 140674457
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 102308946
2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
1,3,4,7,9,10-hexatert-butylperylene
CID 58273316
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
CID 58273288

Frequently Asked Questions

What is the IUPAC name of 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene?
The IUPAC name of 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene (CID 59845242) is 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene.
What is the SMILES notation for 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene?
The canonical SMILES for 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene is CC(C)(C)c1ccc2ccc3c(C(C)(C)C)cc4ccc(C(C)(C)C)c5c4c3c2c1-5.
What is the InChIKey of 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene?
The InChIKey is YWUPJBXWNZHMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-28(2,3)20-14-11-17-10-13-19-22(30(7,8)9)16-18-12-15-21(29(4,5)6)27-24(18)25(19)23(17)26(20)27/h10-16H,1-9H3.
What are the key properties of 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene?
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene has a molecular weight of 394.60 g/mol, XLogP of 9.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene is sourced from PubChem (CID 59845242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).