5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile

C44H29N3 — CID 168897078

IUPAC5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile
SMILESCc1ccc(-c2cc3c(cc2C#N)C2c4cc(-c5ccc(C)cc5)c(C#N)cc4C3c3cc(C#N)c(-c4ccc(C)cc4)cc32)cc1
InChIInChI=1S/C44H29N3/c1-25-4-10-28(11-5-25)34-19-40-39(18-33(34)24-47)44-41-20-35(29-12-6-26(2)7-13-29)31(22-45)16-37(41)43(40)38-17-32(23-46)36(21-42(38)44)30-14-8-27(3)9-15-30/h4-21,43-44H,1-3H3
InChIKeyNJRVTYLLHJENRU-UHFFFAOYSA-N
MW599.74 g/mol
LogP10.22
Rot. Bonds3

About 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile

5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile (PubChem CID 168897078) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile.

Molecular Properties

Compound Name5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile
PubChem CID168897078
Molecular FormulaC44H29N3
Molecular Weight599.74 g/mol
Exact Mass599.24
IUPAC Name5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile
SMILESCc1ccc(-c2cc3c(cc2C#N)C2c4cc(-c5ccc(C)cc5)c(C#N)cc4C3c3cc(C#N)c(-c4ccc(C)cc4)cc32)cc1
InChIInChI=1S/C44H29N3/c1-25-4-10-28(11-5-25)34-19-40-39(18-33(34)24-47)44-41-20-35(29-12-6-26(2)7-13-29)31(22-45)16-37(41)43(40)38-17-32(23-46)36(21-42(38)44)30-14-8-27(3)9-15-30/h4-21,43-44H,1-3H3
InChIKeyNJRVTYLLHJENRU-UHFFFAOYSA-N
XLogP10.22
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile?
The IUPAC name of 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile (CID 168897078) is 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile.
What is the SMILES notation for 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile?
The canonical SMILES for 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile is Cc1ccc(-c2cc3c(cc2C#N)C2c4cc(-c5ccc(C)cc5)c(C#N)cc4C3c3cc(C#N)c(-c4ccc(C)cc4)cc32)cc1.
What is the InChIKey of 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile?
The InChIKey is NJRVTYLLHJENRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3/c1-25-4-10-28(11-5-25)34-19-40-39(18-33(34)24-47)44-41-20-35(29-12-6-26(2)7-13-29)31(22-45)16-37(41)43(40)38-17-32(23-46)36(21-42(38)44)30-14-8-27(3)9-15-30/h4-21,43-44H,1-3H3.
What are the key properties of 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile?
5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile has a molecular weight of 599.74 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile is sourced from PubChem (CID 168897078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).