17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane

C46H60 — CID 90916606

IUPAC17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane
SMILESCc1cccc(C2C3CCCCC3C(c3cccc(C)c3)C3C4CCC5C6CCC7CCC8CCC(C9CCC(C4C95)C23)C6C87)c1
InChIInChI=1S/C46H60/c1-25-7-5-9-29(23-25)40-31-11-3-4-12-32(31)41(30-10-6-8-26(2)24-30)46-38-22-20-36-34-18-16-28-14-13-27-15-17-33(42(34)39(27)28)35-19-21-37(45(40)46)44(38)43(35)36/h5-10,23-24,27-28,31-46H,3-4,11-22H2,1-2H3
InChIKeyIFSXJNOLTYXXTJ-UHFFFAOYSA-N
MW612.99 g/mol
LogP11.61
Rot. Bonds2

About 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane

17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane (PubChem CID 90916606) has the molecular formula C46H60 and a molecular weight of 612.99 g/mol. Its IUPAC name is 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane.

Molecular Properties

Compound Name17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane
PubChem CID90916606
Molecular FormulaC46H60
Molecular Weight612.99 g/mol
Exact Mass612.47
IUPAC Name17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane
SMILESCc1cccc(C2C3CCCCC3C(c3cccc(C)c3)C3C4CCC5C6CCC7CCC8CCC(C9CCC(C4C95)C23)C6C87)c1
InChIInChI=1S/C46H60/c1-25-7-5-9-29(23-25)40-31-11-3-4-12-32(31)41(30-10-6-8-26(2)24-30)46-38-22-20-36-34-18-16-28-14-13-27-15-17-33(42(34)39(27)28)35-19-21-37(45(40)46)44(38)43(35)36/h5-10,23-24,27-28,31-46H,3-4,11-22H2,1-2H3
InChIKeyIFSXJNOLTYXXTJ-UHFFFAOYSA-N
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane?
The IUPAC name of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane (CID 90916606) is 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane.
What is the SMILES notation for 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane?
The canonical SMILES for 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane is Cc1cccc(C2C3CCCCC3C(c3cccc(C)c3)C3C4CCC5C6CCC7CCC8CCC(C9CCC(C4C95)C23)C6C87)c1.
What is the InChIKey of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane?
The InChIKey is IFSXJNOLTYXXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60/c1-25-7-5-9-29(23-25)40-31-11-3-4-12-32(31)41(30-10-6-8-26(2)24-30)46-38-22-20-36-34-18-16-28-14-13-27-15-17-33(42(34)39(27)28)35-19-21-37(45(40)46)44(38)43(35)36/h5-10,23-24,27-28,31-46H,3-4,11-22H2,1-2H3.
What are the key properties of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane?
17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane has a molecular weight of 612.99 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane is sourced from PubChem (CID 90916606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).