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

C41H32N2O — CID 170409977

IUPAC2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2cc(C3Nc4c(oc5ccccc45)C(c4ccccc4)N3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C41H32N2O/c1-41(2)33-24-28(40-42-37(26-15-7-4-8-16-26)39-38(43-40)31-19-11-12-20-34(31)44-39)21-22-30(33)35-32(25-13-5-3-6-14-25)23-27-17-9-10-18-29(27)36(35)41/h3-24,37,40,42-43H,1-2H3
InChIKeyOSWKNUSJXZSNAV-UHFFFAOYSA-N
MW568.72 g/mol
LogP10.36
Rot. Bonds3

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

2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170409977) has the molecular formula C41H32N2O and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170409977
Molecular FormulaC41H32N2O
Molecular Weight568.72 g/mol
Exact Mass568.25
IUPAC Name2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2cc(C3Nc4c(oc5ccccc45)C(c4ccccc4)N3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C41H32N2O/c1-41(2)33-24-28(40-42-37(26-15-7-4-8-16-26)39-38(43-40)31-19-11-12-20-34(31)44-39)21-22-30(33)35-32(25-13-5-3-6-14-25)23-27-17-9-10-18-29(27)36(35)41/h3-24,37,40,42-43H,1-2H3
InChIKeyOSWKNUSJXZSNAV-UHFFFAOYSA-N
XLogP10.36
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
N-[4-(11,11-dimethyl-9-phenylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170373595
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylbenzo[a]fluoren-9-yl]phosphane
CID 165152031
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
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)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170411210
N-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164929419
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-diphenylpyridine
CID 165152145
10,10-dimethyl-2-[10-(3-phenylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856909

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 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) is 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2cc(C3Nc4c(oc5ccccc45)C(c4ccccc4)N3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21.
What is the InChIKey of 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OSWKNUSJXZSNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O/c1-41(2)33-24-28(40-42-37(26-15-7-4-8-16-26)39-38(43-40)31-19-11-12-20-34(31)44-39)21-22-30(33)35-32(25-13-5-3-6-14-25)23-27-17-9-10-18-29(27)36(35)41/h3-24,37,40,42-43H,1-2H3.
What are the key properties of 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine?
2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 568.72 g/mol, XLogP of 10.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)-4-phenyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170409977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).