2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine

C41H39N3 — CID 167056616

IUPAC2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1CCCC2=C1c1ccccc1C1C=CC(c3cccc(C4=NC(C5=CCCC=C5)N=C(c5ccccc5)N4)c3)=CC21C
InChIInChI=1S/C41H39N3/c1-27-13-11-22-36-37(27)34-21-10-9-20-33(34)35-24-23-32(26-41(35,36)2)30-18-12-19-31(25-30)40-43-38(28-14-5-3-6-15-28)42-39(44-40)29-16-7-4-8-17-29/h3,5-7,9-10,12,14-21,23-27,35,39H,4,8,11,13,22H2,1-2H3,(H,42,43,44)
InChIKeyDDIUTXAIGNVNQU-UHFFFAOYSA-N
MW573.78 g/mol
LogP9.42
Rot. Bonds4

About 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine

2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 167056616) has the molecular formula C41H39N3 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID167056616
Molecular FormulaC41H39N3
Molecular Weight573.78 g/mol
Exact Mass573.31
IUPAC Name2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1CCCC2=C1c1ccccc1C1C=CC(c3cccc(C4=NC(C5=CCCC=C5)N=C(c5ccccc5)N4)c3)=CC21C
InChIInChI=1S/C41H39N3/c1-27-13-11-22-36-37(27)34-21-10-9-20-33(34)35-24-23-32(26-41(35,36)2)30-18-12-19-31(25-30)40-43-38(28-14-5-3-6-15-28)42-39(44-40)29-16-7-4-8-17-29/h3,5-7,9-10,12,14-21,23-27,35,39H,4,8,11,13,22H2,1-2H3,(H,42,43,44)
InChIKeyDDIUTXAIGNVNQU-UHFFFAOYSA-N
XLogP9.42
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 167056616) is 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is CC1CCCC2=C1c1ccccc1C1C=CC(c3cccc(C4=NC(C5=CCCC=C5)N=C(c5ccccc5)N4)c3)=CC21C.
What is the InChIKey of 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is DDIUTXAIGNVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3/c1-27-13-11-22-36-37(27)34-21-10-9-20-33(34)35-24-23-32(26-41(35,36)2)30-18-12-19-31(25-30)40-43-38(28-14-5-3-6-15-28)42-39(44-40)29-16-7-4-8-17-29/h3,5-7,9-10,12,14-21,23-27,35,39H,4,8,11,13,22H2,1-2H3,(H,42,43,44).
What are the key properties of 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 573.78 g/mol, XLogP of 9.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 167056616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).