2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C52H39N3 — CID 170411064

IUPAC2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c(C3=CC=C(c4ccccc4)CC3)cc3ccccc3c21
InChIInChI=1S/C52H39N3/c1-52(2)46-33-40(39-22-14-23-42(31-39)51-54-49(37-17-8-4-9-18-37)53-50(55-51)38-19-10-5-11-20-38)29-30-44(46)47-45(32-41-21-12-13-24-43(41)48(47)52)36-27-25-35(26-28-36)34-15-6-3-7-16-34/h3-25,27,29-33H,26,28H2,1-2H3
InChIKeyQAVZXBNQJMRAEX-UHFFFAOYSA-N
MW705.91 g/mol
LogP13.26
Rot. Bonds6

About 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170411064) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID170411064
Molecular FormulaC52H39N3
Molecular Weight705.91 g/mol
Exact Mass705.31
IUPAC Name2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c(C3=CC=C(c4ccccc4)CC3)cc3ccccc3c21
InChIInChI=1S/C52H39N3/c1-52(2)46-33-40(39-22-14-23-42(31-39)51-54-49(37-17-8-4-9-18-37)53-50(55-51)38-19-10-5-11-20-38)29-30-44(46)47-45(32-41-21-12-13-24-43(41)48(47)52)36-27-25-35(26-28-36)34-15-6-3-7-16-34/h3-25,27,29-33H,26,28H2,1-2H3
InChIKeyQAVZXBNQJMRAEX-UHFFFAOYSA-N
XLogP13.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylbenzo[a]fluoren-9-yl]phosphane
CID 165152031
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 170411240
2-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 165152040
2-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150871
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152267
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 165152315
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
4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272149

Frequently Asked Questions

What is the IUPAC name of 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 170411064) is 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c(C3=CC=C(c4ccccc4)CC3)cc3ccccc3c21.
What is the InChIKey of 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is QAVZXBNQJMRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-52(2)46-33-40(39-22-14-23-42(31-39)51-54-49(37-17-8-4-9-18-37)53-50(55-51)38-19-10-5-11-20-38)29-30-44(46)47-45(32-41-21-12-13-24-43(41)48(47)52)36-27-25-35(26-28-36)34-15-6-3-7-16-34/h3-25,27,29-33H,26,28H2,1-2H3.
What are the key properties of 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 705.91 g/mol, XLogP of 13.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[11,11-dimethyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[a]fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170411064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).