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

C53H42N2 — CID 170411146

IUPAC2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESCC1(C)c2cc(-c3ccc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)cc3)ccc2-c2c1cc1ccccc1c2C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C53H42N2/c1-53(2)46-32-42(37-24-28-41(29-25-37)52-54-48(38-16-8-4-9-17-38)34-49(55-52)39-18-10-5-11-19-39)30-31-45(46)51-47(53)33-43-20-12-13-21-44(43)50(51)40-26-22-36(23-27-40)35-14-6-3-7-15-35/h3-22,24-26,28-34,52,54H,23,27H2,1-2H3
InChIKeyFQKYFKJXJNLORE-UHFFFAOYSA-N
MW706.93 g/mol
LogP13.21
Rot. Bonds6

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

2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (PubChem CID 170411146) has the molecular formula C53H42N2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
PubChem CID170411146
Molecular FormulaC53H42N2
Molecular Weight706.93 g/mol
Exact Mass706.33
IUPAC Name2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESCC1(C)c2cc(-c3ccc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)cc3)ccc2-c2c1cc1ccccc1c2C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C53H42N2/c1-53(2)46-32-42(37-24-28-41(29-25-37)52-54-48(38-16-8-4-9-17-38)34-49(55-52)39-18-10-5-11-19-39)30-31-45(46)51-47(53)33-43-20-12-13-21-44(43)50(51)40-26-22-36(23-27-40)35-14-6-3-7-15-35/h3-22,24-26,28-34,52,54H,23,27H2,1-2H3
InChIKeyFQKYFKJXJNLORE-UHFFFAOYSA-N
XLogP13.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine
CID 134305269
11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole
CID 170411403
4-(11,11-dimethyl-5-phenylbenzo[b]fluoren-2-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170410013
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
4,6-diphenyl-2-[4-[2-(4-phenylphenyl)propan-2-yl]phenyl]-1,2-dihydropyrimidine
CID 130392498
3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
CID 142487970
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
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-6-phenyl-4-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167196177
4,6-diphenyl-2-[4-(5'-phenylspiro[4,4a-dihydrofluorene-9,11'-benzo[b]fluorene]-2'-yl)-4,4a-dihydronaphthalen-1-yl]-1,2-dihydropyrimidine
CID 170412044
4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 148755581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The IUPAC name of 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (CID 170411146) is 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The canonical SMILES for 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is CC1(C)c2cc(-c3ccc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)cc3)ccc2-c2c1cc1ccccc1c2C1=CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The InChIKey is FQKYFKJXJNLORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2/c1-53(2)46-32-42(37-24-28-41(29-25-37)52-54-48(38-16-8-4-9-17-38)34-49(55-52)39-18-10-5-11-19-39)30-31-45(46)51-47(53)33-43-20-12-13-21-44(43)50(51)40-26-22-36(23-27-40)35-14-6-3-7-15-35/h3-22,24-26,28-34,52,54H,23,27H2,1-2H3.
What are the key properties of 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine has a molecular weight of 706.93 g/mol, XLogP of 13.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 170411146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).