8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene

C38H31BN4 — CID 155714731

IUPAC8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
SMILESCc1cc(C)c(-c2nc3cccc4c3n2-c2cccc3c2B4c2cccc4nc(-c5c(C)cc(C)cc5C)n-3c24)c(C)c1
InChIInChI=1S/C38H31BN4/c1-20-16-22(3)32(23(4)17-20)37-40-28-12-7-10-26-35(28)42(37)30-14-9-15-31-34(30)39(26)27-11-8-13-29-36(27)43(31)38(41-29)33-24(5)18-21(2)19-25(33)6/h7-19H,1-6H3
InChIKeyPPNKHKVBMIJIAD-UHFFFAOYSA-N
MW554.51 g/mol
LogP6.69
Rot. Bonds2

About 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene

8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene (PubChem CID 155714731) has the molecular formula C38H31BN4 and a molecular weight of 554.51 g/mol. Its IUPAC name is 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene.

Molecular Properties

Compound Name8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
PubChem CID155714731
Molecular FormulaC38H31BN4
Molecular Weight554.51 g/mol
Exact Mass554.26
IUPAC Name8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
SMILESCc1cc(C)c(-c2nc3cccc4c3n2-c2cccc3c2B4c2cccc4nc(-c5c(C)cc(C)cc5C)n-3c24)c(C)c1
InChIInChI=1S/C38H31BN4/c1-20-16-22(3)32(23(4)17-20)37-40-28-12-7-10-26-35(28)42(37)30-14-9-15-31-34(30)39(26)27-11-8-13-29-36(27)43(31)38(41-29)33-24(5)18-21(2)19-25(33)6/h7-19H,1-6H3
InChIKeyPPNKHKVBMIJIAD-UHFFFAOYSA-N
XLogP6.69
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene?
The IUPAC name of 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene (CID 155714731) is 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene.
What is the SMILES notation for 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene?
The canonical SMILES for 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene is Cc1cc(C)c(-c2nc3cccc4c3n2-c2cccc3c2B4c2cccc4nc(-c5c(C)cc(C)cc5C)n-3c24)c(C)c1.
What is the InChIKey of 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene?
The InChIKey is PPNKHKVBMIJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BN4/c1-20-16-22(3)32(23(4)17-20)37-40-28-12-7-10-26-35(28)42(37)30-14-9-15-31-34(30)39(26)27-11-8-13-29-36(27)43(31)38(41-29)33-24(5)18-21(2)19-25(33)6/h7-19H,1-6H3.
What are the key properties of 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene?
8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene has a molecular weight of 554.51 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene is sourced from PubChem (CID 155714731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).