7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane

C45H48 — CID 134940194

IUPAC7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane
SMILESc1ccc(C2(c3ccc(C4(c5ccc(C6(c7ccccc7)C7CCC6CC7)cc5)C5CCC4CC5)cc3)C3CCC2CC3)cc1
InChIInChI=1S/C45H48/c1-3-7-31(8-4-1)43(33-11-12-34(43)14-13-33)37-19-23-39(24-20-37)45(41-27-28-42(45)30-29-41)40-25-21-38(22-26-40)44(32-9-5-2-6-10-32)35-15-16-36(44)18-17-35/h1-10,19-26,33-36,41-42H,11-18,27-30H2
InChIKeyTULGRAZHCSNSBR-UHFFFAOYSA-N
MW588.88 g/mol
LogP11.00
Rot. Bonds6

About 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane

7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane (PubChem CID 134940194) has the molecular formula C45H48 and a molecular weight of 588.88 g/mol. Its IUPAC name is 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane
PubChem CID134940194
Molecular FormulaC45H48
Molecular Weight588.88 g/mol
Exact Mass588.38
IUPAC Name7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane
SMILESc1ccc(C2(c3ccc(C4(c5ccc(C6(c7ccccc7)C7CCC6CC7)cc5)C5CCC4CC5)cc3)C3CCC2CC3)cc1
InChIInChI=1S/C45H48/c1-3-7-31(8-4-1)43(33-11-12-34(43)14-13-33)37-19-23-39(24-20-37)45(41-27-28-42(45)30-29-41)40-25-21-38(22-26-40)44(32-9-5-2-6-10-32)35-15-16-36(44)18-17-35/h1-10,19-26,33-36,41-42H,11-18,27-30H2
InChIKeyTULGRAZHCSNSBR-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane?
The IUPAC name of 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane (CID 134940194) is 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane is c1ccc(C2(c3ccc(C4(c5ccc(C6(c7ccccc7)C7CCC6CC7)cc5)C5CCC4CC5)cc3)C3CCC2CC3)cc1.
What is the InChIKey of 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane?
The InChIKey is TULGRAZHCSNSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48/c1-3-7-31(8-4-1)43(33-11-12-34(43)14-13-33)37-19-23-39(24-20-37)45(41-27-28-42(45)30-29-41)40-25-21-38(22-26-40)44(32-9-5-2-6-10-32)35-15-16-36(44)18-17-35/h1-10,19-26,33-36,41-42H,11-18,27-30H2.
What are the key properties of 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane?
7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane has a molecular weight of 588.88 g/mol, XLogP of 11.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis[4-(7-phenyl-7-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 134940194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).