2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C44H31N3 — CID 163952995

IUPAC2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccc3ccc4ccccc4c3c2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21
InChIInChI=1S/C44H31N3/c1-44(2)37-27-26-31-23-22-30-14-9-10-17-34(30)38(31)39(37)35-18-11-19-36(40(35)44)43-46-41(32-15-7-4-8-16-32)45-42(47-43)33-24-20-29(21-25-33)28-12-5-3-6-13-28/h3-27H,1-2H3
InChIKeySAYKCZINDFUCHX-UHFFFAOYSA-N
MW601.75 g/mol
LogP11.15
Rot. Bonds4

About 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 163952995) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID163952995
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccc3ccc4ccccc4c3c2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21
InChIInChI=1S/C44H31N3/c1-44(2)37-27-26-31-23-22-30-14-9-10-17-34(30)38(31)39(37)35-18-11-19-36(40(35)44)43-46-41(32-15-7-4-8-16-32)45-42(47-43)33-24-20-29(21-25-33)28-12-5-3-6-13-28/h3-27H,1-2H3
InChIKeySAYKCZINDFUCHX-UHFFFAOYSA-N
XLogP11.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150871
2-(7,7-dimethylbenzo[c]fluoren-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-3-yl)-4,6-diphenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 159386432
2-[3-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-4-[3-[9,9-dimethyl-7-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoren-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167056770
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-4,6-diphenyl-1,3,5-triazine
CID 130355546
2-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168777408
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130233207
2-(7,7-dimethylbenzo[c]fluoren-4-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-3-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-1-yl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-(7,7-dimethylbenzo[c]fluoren-2-yl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 159292618
2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 159651717
7,7-dimethyl-8-[10-(2-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 140724953
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632096
4-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 167344604

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 163952995) is 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccc3ccc4ccccc4c3c2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21.
What is the InChIKey of 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is SAYKCZINDFUCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)37-27-26-31-23-22-30-14-9-10-17-34(30)38(31)39(37)35-18-11-19-36(40(35)44)43-46-41(32-15-7-4-8-16-32)45-42(47-43)33-24-20-29(21-25-33)28-12-5-3-6-13-28/h3-27H,1-2H3.
What are the key properties of 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 601.75 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163952995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).