6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine

C46H38N4 — CID 129201347

IUPAC6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine
SMILESC1=CC2=c3ccccc3=C(c3ccc(-c4cc(-c5ccccc5)cc(C5NC(c6ccccc6)NC(c6ccccc6)N5)c4)cc3)NC2C=C1
InChIInChI=1S/C46H38N4/c1-4-14-31(15-5-1)36-28-37(32-24-26-33(27-25-32)43-41-22-11-10-20-39(41)40-21-12-13-23-42(40)47-43)30-38(29-36)46-49-44(34-16-6-2-7-17-34)48-45(50-46)35-18-8-3-9-19-35/h1-30,42,44-50H
InChIKeyADLSXNWUFRAOQJ-UHFFFAOYSA-N
MW646.84 g/mol
LogP7.60
Rot. Bonds6

About 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine

6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine (PubChem CID 129201347) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine.

Molecular Properties

Compound Name6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine
PubChem CID129201347
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine
SMILESC1=CC2=c3ccccc3=C(c3ccc(-c4cc(-c5ccccc5)cc(C5NC(c6ccccc6)NC(c6ccccc6)N5)c4)cc3)NC2C=C1
InChIInChI=1S/C46H38N4/c1-4-14-31(15-5-1)36-28-37(32-24-26-33(27-25-32)43-41-22-11-10-20-39(41)40-21-12-13-23-42(40)47-43)30-38(29-36)46-49-44(34-16-6-2-7-17-34)48-45(50-46)35-18-8-3-9-19-35/h1-30,42,44-50H
InChIKeyADLSXNWUFRAOQJ-UHFFFAOYSA-N
XLogP7.60
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
CID 137208901
6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
CID 129201266
6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
CID 129201260
10-phenyl-2'-[3-[3-[4-(4-phenylphenyl)-1,2,3,8a-tetrahydroquinazolin-2-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263317
3-phenyl-2,7a-dihydro-1H-indazole
CID 90076023
3-chloro-2-phenyl-1,8a-dihydroquinoxaline
CID 134416710
2-(4,4a-dihydronaphthalen-1-yl)-4-[3,5-bis(2,6-dimethyl-4-pyridinyl)phenyl]-6-(1,2-dihydronaphthalen-1-yl)-1,3,5-triazinane
CID 130180233
2,3-bis(4-naphthalen-2-ylphenyl)-1,8a-dihydroquinoxaline
CID 166995314
4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
CID 163444132
chloromethane;4-(3-phenylphenyl)-3,8a-dihydroquinazoline
CID 142290266
2-methyl-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazinane
CID 134575151
2-methyl-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazinane
CID 134575158

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine?
The IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine (CID 129201347) is 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine.
What is the SMILES notation for 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine?
The canonical SMILES for 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine is C1=CC2=c3ccccc3=C(c3ccc(-c4cc(-c5ccccc5)cc(C5NC(c6ccccc6)NC(c6ccccc6)N5)c4)cc3)NC2C=C1.
What is the InChIKey of 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine?
The InChIKey is ADLSXNWUFRAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-4-14-31(15-5-1)36-28-37(32-24-26-33(27-25-32)43-41-22-11-10-20-39(41)40-21-12-13-23-42(40)47-43)30-38(29-36)46-49-44(34-16-6-2-7-17-34)48-45(50-46)35-18-8-3-9-19-35/h1-30,42,44-50H.
What are the key properties of 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine?
6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine has a molecular weight of 646.84 g/mol, XLogP of 7.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-5-phenylphenyl]phenyl]-4a,5-dihydrophenanthridine is sourced from PubChem (CID 129201347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).