2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C49H38N2O — CID 166902124

IUPAC2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)cc2)cc1C31CCCCC1
InChIInChI=1S/C49H38N2O/c1-48(2)39-17-9-7-15-34(39)37-29-42-38(28-40(37)48)35-24-23-33(27-41(35)49(42)25-11-4-12-26-49)30-19-21-32(22-20-30)46-50-45(31-13-5-3-6-14-31)44-36-16-8-10-18-43(36)52-47(44)51-46/h3,5-10,13-24,27-29H,4,11-12,25-26H2,1-2H3
InChIKeyFRMHGWVAFLJGGH-UHFFFAOYSA-N
MW670.86 g/mol
LogP12.91
Rot. Bonds3

About 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166902124) has the molecular formula C49H38N2O and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID166902124
Molecular FormulaC49H38N2O
Molecular Weight670.86 g/mol
Exact Mass670.30
IUPAC Name2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)cc2)cc1C31CCCCC1
InChIInChI=1S/C49H38N2O/c1-48(2)39-17-9-7-15-34(39)37-29-42-38(28-40(37)48)35-24-23-33(27-41(35)49(42)25-11-4-12-26-49)30-19-21-32(22-20-30)46-50-45(31-13-5-3-6-14-31)44-36-16-8-10-18-43(36)52-47(44)51-46/h3,5-10,13-24,27-29H,4,11-12,25-26H2,1-2H3
InChIKeyFRMHGWVAFLJGGH-UHFFFAOYSA-N
XLogP12.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 166902107
4-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 166901756
CID 166902492
CID 166902492
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 146648509
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166902522
2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902146
2-[4-[1-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162775179
2-[4-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 166902381
2-(4-dibenzofuran-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146649093
2-[4-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166903120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 166902124) is 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)cc2)cc1C31CCCCC1.
What is the InChIKey of 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is FRMHGWVAFLJGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2O/c1-48(2)39-17-9-7-15-34(39)37-29-42-38(28-40(37)48)35-24-23-33(27-41(35)49(42)25-11-4-12-26-49)30-19-21-32(22-20-30)46-50-45(31-13-5-3-6-14-31)44-36-16-8-10-18-43(36)52-47(44)51-46/h3,5-10,13-24,27-29H,4,11-12,25-26H2,1-2H3.
What are the key properties of 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 670.86 g/mol, XLogP of 12.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166902124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).