6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene

C38H26 — CID 59845238

IUPAC6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c6c4ccc4ccc7cccc-5c7c46)c4ccc(c1)c2c34
InChIInChI=1S/C38H26/c1-38(2,3)26-19-24-10-9-22-11-14-27(30-16-13-25(20-26)33(24)34(22)30)28-17-18-32-29-6-4-5-21-7-8-23-12-15-31(28)37(32)36(23)35(21)29/h4-20H,1-3H3
InChIKeyALLZNQCCCUZJGF-UHFFFAOYSA-N
MW482.63 g/mol
LogP10.99
Rot. Bonds1

About 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene

6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene (PubChem CID 59845238) has the molecular formula C38H26 and a molecular weight of 482.63 g/mol. Its IUPAC name is 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene.

Molecular Properties

Compound Name6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
PubChem CID59845238
Molecular FormulaC38H26
Molecular Weight482.63 g/mol
Exact Mass482.20
IUPAC Name6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c6c4ccc4ccc7cccc-5c7c46)c4ccc(c1)c2c34
InChIInChI=1S/C38H26/c1-38(2,3)26-19-24-10-9-22-11-14-27(30-16-13-25(20-26)33(24)34(22)30)28-17-18-32-29-6-4-5-21-7-8-23-12-15-31(28)37(32)36(23)35(21)29/h4-20H,1-3H3
InChIKeyALLZNQCCCUZJGF-UHFFFAOYSA-N
XLogP10.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene?
The IUPAC name of 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene (CID 59845238) is 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene.
What is the SMILES notation for 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene?
The canonical SMILES for 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c6c4ccc4ccc7cccc-5c7c46)c4ccc(c1)c2c34.
What is the InChIKey of 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene?
The InChIKey is ALLZNQCCCUZJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26/c1-38(2,3)26-19-24-10-9-22-11-14-27(30-16-13-25(20-26)33(24)34(22)30)28-17-18-32-29-6-4-5-21-7-8-23-12-15-31(28)37(32)36(23)35(21)29/h4-20H,1-3H3.
What are the key properties of 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene?
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene has a molecular weight of 482.63 g/mol, XLogP of 10.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene is sourced from PubChem (CID 59845238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).