3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C45H28O — CID 170021443

IUPAC3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc(C2(c3ccc(-c4cccc5c4-c4cccc6cccc(c46)O5)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C45H28O/c1-2-15-33(16-3-1)45(39-20-7-6-17-36(39)38-27-31-11-4-5-12-32(31)28-40(38)45)34-25-23-29(24-26-34)35-18-10-22-42-44(35)37-19-8-13-30-14-9-21-41(46-42)43(30)37/h1-28H
InChIKeyXNDINYPTHLFLDT-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.80
Rot. Bonds3

About 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 170021443) has the molecular formula C45H28O and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID170021443
Molecular FormulaC45H28O
Molecular Weight584.72 g/mol
Exact Mass584.21
IUPAC Name3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc(C2(c3ccc(-c4cccc5c4-c4cccc6cccc(c46)O5)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C45H28O/c1-2-15-33(16-3-1)45(39-20-7-6-17-36(39)38-27-31-11-4-5-12-32(31)28-40(38)45)34-25-23-29(24-26-34)35-18-10-22-42-44(35)37-19-8-13-30-14-9-21-41(46-42)43(30)37/h1-28H
InChIKeyXNDINYPTHLFLDT-UHFFFAOYSA-N
XLogP11.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

16-[3-(9-phenylfluoren-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170021978
1'-[2-(11-phenylbenzo[b]fluoren-11-yl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 170023741
5-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]spiro[benzo[c]xanthene-7,9'-fluorene]
CID 170023132
9-methyl-9-phenyl-2-spiro[benzo[b]fluorene-11,9'-fluorene]-4'-ylxanthene
CID 170020051
6-spiro[benzo[b]fluorene-11,9'-fluorene]-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170025229
9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
CID 170018464
11-(9,9-diphenylfluoren-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170015085
3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170014620
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-4'-yl)xanthene
CID 170017230
2'-(9,9-diphenylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018800
15-[3-(9-phenylfluoren-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 170021977
N-[4-(3,4-diphenylphenyl)phenyl]-N-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9,9-diphenylfluoren-2-amine
CID 174307923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 170021443) is 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc(C2(c3ccc(-c4cccc5c4-c4cccc6cccc(c46)O5)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1.
What is the InChIKey of 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is XNDINYPTHLFLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28O/c1-2-15-33(16-3-1)45(39-20-7-6-17-36(39)38-27-31-11-4-5-12-32(31)28-40(38)45)34-25-23-29(24-26-34)35-18-10-22-42-44(35)37-19-8-13-30-14-9-21-41(46-42)43(30)37/h1-28H.
What are the key properties of 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 584.72 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 170021443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).