2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene

C28H32 — CID 177102314

IUPAC2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
SMILESCc1ccc2c(c1)C(C)(C)c1ccccc1C(C)(C)c1ccccc1C2(C)C
InChIInChI=1S/C28H32/c1-19-16-17-24-25(18-19)28(6,7)23-15-11-10-14-22(23)26(2,3)20-12-8-9-13-21(20)27(24,4)5/h8-18H,1-7H3
InChIKeyIBVXJGBJRISFQK-UHFFFAOYSA-N
MW368.56 g/mol
LogP7.29
Rot. Bonds

About 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene

2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene (PubChem CID 177102314) has the molecular formula C28H32 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
PubChem CID177102314
Molecular FormulaC28H32
Molecular Weight368.56 g/mol
Exact Mass368.25
IUPAC Name2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
SMILESCc1ccc2c(c1)C(C)(C)c1ccccc1C(C)(C)c1ccccc1C2(C)C
InChIInChI=1S/C28H32/c1-19-16-17-24-25(18-19)28(6,7)23-15-11-10-14-22(23)26(2,3)20-12-8-9-13-21(20)27(24,4)5/h8-18H,1-7H3
InChIKeyIBVXJGBJRISFQK-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
The IUPAC name of 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene (CID 177102314) is 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene.
What is the SMILES notation for 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
The canonical SMILES for 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene is Cc1ccc2c(c1)C(C)(C)c1ccccc1C(C)(C)c1ccccc1C2(C)C.
What is the InChIKey of 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
The InChIKey is IBVXJGBJRISFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32/c1-19-16-17-24-25(18-19)28(6,7)23-15-11-10-14-22(23)26(2,3)20-12-8-9-13-21(20)27(24,4)5/h8-18H,1-7H3.
What are the key properties of 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene has a molecular weight of 368.56 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene is sourced from PubChem (CID 177102314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).