2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine

C53H40N2O — CID 170410566

IUPAC2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc(C5NC(c6ccccc6)=C6Oc7ccccc7C6N5)cc4)c3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C53H40N2O/c1-53(2)45-32-39(28-29-42(45)47-44(34-14-5-3-6-15-34)31-40-18-9-10-21-41(40)48(47)53)38-20-13-19-37(30-38)33-24-26-36(27-25-33)52-54-49(35-16-7-4-8-17-35)51-50(55-52)43-22-11-12-23-46(43)56-51/h3-32,50,52,54-55H,1-2H3
InChIKeyRFADGBHOIMAHAA-UHFFFAOYSA-N
MW720.92 g/mol
LogP12.84
Rot. Bonds5

About 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine

2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170410566) has the molecular formula C53H40N2O and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170410566
Molecular FormulaC53H40N2O
Molecular Weight720.92 g/mol
Exact Mass720.31
IUPAC Name2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc(C5NC(c6ccccc6)=C6Oc7ccccc7C6N5)cc4)c3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C53H40N2O/c1-53(2)45-32-39(28-29-42(45)47-44(34-14-5-3-6-15-34)31-40-18-9-10-21-41(40)48(47)53)38-20-13-19-37(30-38)33-24-26-36(27-25-33)52-54-49(35-16-7-4-8-17-35)51-50(55-52)43-22-11-12-23-46(43)56-51/h3-32,50,52,54-55H,1-2H3
InChIKeyRFADGBHOIMAHAA-UHFFFAOYSA-N
XLogP12.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
N-[4-(11,11-dimethyl-9-phenylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170373595
4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 170411985
2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
CID 170409977
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
N-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164929419
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyridine
CID 165152303
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine (CID 170410566) is 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2cc(-c3cccc(-c4ccc(C5NC(c6ccccc6)=C6Oc7ccccc7C6N5)cc4)c3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21.
What is the InChIKey of 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is RFADGBHOIMAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2O/c1-53(2)45-32-39(28-29-42(45)47-44(34-14-5-3-6-15-34)31-40-18-9-10-21-41(40)48(47)53)38-20-13-19-37(30-38)33-24-26-36(27-25-33)52-54-49(35-16-7-4-8-17-35)51-50(55-52)43-22-11-12-23-46(43)56-51/h3-32,50,52,54-55H,1-2H3.
What are the key properties of 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 720.92 g/mol, XLogP of 12.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170410566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).