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

C49H40N2O — CID 166902381

IUPAC2-[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
SMILESCC1(C)c2cc3c(cc2-c2c(C4=CCC(c5nc(-c6ccccc6)c6c(n5)oc5ccccc56)C=C4)cccc21)C1(CCCCC1)c1ccccc1-3
InChIInChI=1S/C49H40N2O/c1-48(2)39-20-13-18-33(43(39)37-29-41-36(28-40(37)48)34-16-7-9-19-38(34)49(41)26-11-4-12-27-49)30-22-24-32(25-23-30)46-50-45(31-14-5-3-6-15-31)44-35-17-8-10-21-42(35)52-47(44)51-46/h3,5-10,13-24,28-29,32H,4,11-12,25-27H2,1-2H3
InChIKeyWKCLKANNEKCMSG-UHFFFAOYSA-N
MW672.87 g/mol
LogP12.71
Rot. Bonds3

About 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

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 (PubChem CID 166902381) has the molecular formula C49H40N2O and a molecular weight of 672.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166902381
Molecular FormulaC49H40N2O
Molecular Weight672.87 g/mol
Exact Mass672.31
IUPAC Name2-[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
SMILESCC1(C)c2cc3c(cc2-c2c(C4=CCC(c5nc(-c6ccccc6)c6c(n5)oc5ccccc56)C=C4)cccc21)C1(CCCCC1)c1ccccc1-3
InChIInChI=1S/C49H40N2O/c1-48(2)39-20-13-18-33(43(39)37-29-41-36(28-40(37)48)34-16-7-9-19-38(34)49(41)26-11-4-12-27-49)30-22-24-32(25-23-30)46-50-45(31-14-5-3-6-15-31)44-35-17-8-10-21-42(35)52-47(44)51-46/h3,5-10,13-24,28-29,32H,4,11-12,25-27H2,1-2H3
InChIKeyWKCLKANNEKCMSG-UHFFFAOYSA-N
XLogP12.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
CID 166902209
CID 166902492
CID 166902492
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
12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
CID 164817979
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
CID 166902101
CID 166902101
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-[4-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166903120
CID 166901834
CID 166901834
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-cyclohexa-1,5-dien-1-yl-4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-6-(4-phenylphenyl)pyrimidine
CID 166902594

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3c(cc2-c2c(C4=CCC(c5nc(-c6ccccc6)c6c(n5)oc5ccccc56)C=C4)cccc21)C1(CCCCC1)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is WKCLKANNEKCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2O/c1-48(2)39-20-13-18-33(43(39)37-29-41-36(28-40(37)48)34-16-7-9-19-38(34)49(41)26-11-4-12-27-49)30-22-24-32(25-23-30)46-50-45(31-14-5-3-6-15-31)44-35-17-8-10-21-42(35)52-47(44)51-46/h3,5-10,13-24,28-29,32H,4,11-12,25-27H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 672.87 g/mol, XLogP of 12.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166902381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).