3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene

C52H46 — CID 101102761

IUPAC3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene
SMILESCC1=C(C)/C2=C3\C/C(=C4/C=C(/C=C5/C=C/C(=C(\c6ccccc6)C6=CC=C(C6)/C(c6ccccc6)=C6/C=C/C(=C\C1=C2)C6)C5)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C52H46/c1-31-33(3)47-28-45(31)25-37-17-19-41(23-37)51(39-13-9-7-10-14-39)43-21-22-44(27-43)52(40-15-11-8-12-16-40)42-20-18-38(24-42)26-46-29-48(34(4)32(46)2)50-30-49(47)35(5)36(50)6/h7-22,25-26,28-29H,23-24,27,30H2,1-6H3/b37-25-,38-26+,45-25-,46-26-,49-47+,50-48-,51-41-,51-43+,52-42-,52-44+
InChIKeyAKPYHYCSMLIFMI-DCJJLLPASA-N
MW670.94 g/mol
LogP13.82
Rot. Bonds2

About 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene

3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene (PubChem CID 101102761) has the molecular formula C52H46 and a molecular weight of 670.94 g/mol. Its IUPAC name is 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene.

Molecular Properties

Compound Name3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene
PubChem CID101102761
Molecular FormulaC52H46
Molecular Weight670.94 g/mol
Exact Mass670.36
IUPAC Name3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene
SMILESCC1=C(C)/C2=C3\C/C(=C4/C=C(/C=C5/C=C/C(=C(\c6ccccc6)C6=CC=C(C6)/C(c6ccccc6)=C6/C=C/C(=C\C1=C2)C6)C5)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C52H46/c1-31-33(3)47-28-45(31)25-37-17-19-41(23-37)51(39-13-9-7-10-14-39)43-21-22-44(27-43)52(40-15-11-8-12-16-40)42-20-18-38(24-42)26-46-29-48(34(4)32(46)2)50-30-49(47)35(5)36(50)6/h7-22,25-26,28-29H,23-24,27,30H2,1-6H3/b37-25-,38-26+,45-25-,46-26-,49-47+,50-48-,51-41-,51-43+,52-42-,52-44+
InChIKeyAKPYHYCSMLIFMI-DCJJLLPASA-N
XLogP13.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene?
The IUPAC name of 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene (CID 101102761) is 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene.
What is the SMILES notation for 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene?
The canonical SMILES for 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene is CC1=C(C)/C2=C3\C/C(=C4/C=C(/C=C5/C=C/C(=C(\c6ccccc6)C6=CC=C(C6)/C(c6ccccc6)=C6/C=C/C(=C\C1=C2)C6)C5)C(C)=C4C)C(C)=C3C.
What is the InChIKey of 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene?
The InChIKey is AKPYHYCSMLIFMI-DCJJLLPASA-N. The full InChI is InChI=1S/C52H46/c1-31-33(3)47-28-45(31)25-37-17-19-41(23-37)51(39-13-9-7-10-14-39)43-21-22-44(27-43)52(40-15-11-8-12-16-40)42-20-18-38(24-42)26-46-29-48(34(4)32(46)2)50-30-49(47)35(5)36(50)6/h7-22,25-26,28-29H,23-24,27,30H2,1-6H3/b37-25-,38-26+,45-25-,46-26-,49-47+,50-48-,51-41-,51-43+,52-42-,52-44+.
What are the key properties of 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene?
3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene has a molecular weight of 670.94 g/mol, XLogP of 13.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,8,27,28-hexamethyl-15,20-diphenylheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9(33),10,12,14,16,18,20,22,24,26(29),27-pentadecaene is sourced from PubChem (CID 101102761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).