4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran

C52H38O — CID 163883520

IUPAC4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran
SMILESC#Cc1ccc(C)c(C2=c3ccccc3=C(c3ccc(C4Cc5ccccc5-c5ccccc54)c4oc5ccccc5c34)C3=CC=CCC32)c1/C=C\C
InChIInChI=1S/C52H38O/c1-4-16-36-33(5-2)28-27-32(3)48(36)50-41-23-12-10-21-39(41)49(40-22-11-13-24-42(40)50)45-30-29-43(52-51(45)44-25-14-15-26-47(44)53-52)46-31-34-17-6-7-18-35(34)37-19-8-9-20-38(37)46/h2,4,6-23,25-30,42,46H,24,31H2,1,3H3/b16-4-
InChIKeyPVIWTYBHHOLOPJ-XRVIQIRUSA-N
MW678.88 g/mol
LogP11.18
Rot. Bonds4

About 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran

4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran (PubChem CID 163883520) has the molecular formula C52H38O and a molecular weight of 678.88 g/mol. Its IUPAC name is 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran
PubChem CID163883520
Molecular FormulaC52H38O
Molecular Weight678.88 g/mol
Exact Mass678.29
IUPAC Name4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran
SMILESC#Cc1ccc(C)c(C2=c3ccccc3=C(c3ccc(C4Cc5ccccc5-c5ccccc54)c4oc5ccccc5c34)C3=CC=CCC32)c1/C=C\C
InChIInChI=1S/C52H38O/c1-4-16-36-33(5-2)28-27-32(3)48(36)50-41-23-12-10-21-39(41)49(40-22-11-13-24-42(40)50)45-30-29-43(52-51(45)44-25-14-15-26-47(44)53-52)46-31-34-17-6-7-18-35(34)37-19-8-9-20-38(37)46/h2,4,6-23,25-30,42,46H,24,31H2,1,3H3/b16-4-
InChIKeyPVIWTYBHHOLOPJ-XRVIQIRUSA-N
XLogP11.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

4-(10-bromo-1,9a-dihydroanthracen-9-yl)dibenzofuran
CID 170227182
9-[4-dibenzofuran-1-yl-6-[9-(9,10-dihydrophenanthren-9-yl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]carbazole
CID 170368937
1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 123923293
2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
CID 170032189
3-(10-dibenzofuran-1-yl-9,10-dihydrophenanthren-3-yl)-9-phenylcarbazole
CID 167289243
1-(4-dibenzofuran-4-yldibenzofuran-1-yl)-4-methyldibenzofuran
CID 153447877
2-[4-(5,6-dihydronaphtho[2,1-b][1]benzofuran-5-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170145316
9-methyl-2-(10-naphthalen-1-yl-4,4a-dihydroanthracen-9-yl)-9,10,10a,11-tetrahydronaphtho[2,3-b][1]benzofuran
CID 145280769
7-[10-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),17-octaen-18-yl)-7-naphthalen-1-yl-1,9a-dihydroanthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 163466850
1-dibenzofuran-4-yl-4-(1-methyldibenzofuran-4-yl)dibenzofuran
CID 153447937
6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
CID 163784132
2-[3-[3-[9-dibenzofuran-2-yl-2-(9,10-dihydrophenanthren-9-yl)dibenzofuran-1-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174364677

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran?
The IUPAC name of 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran (CID 163883520) is 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran.
What is the SMILES notation for 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran?
The canonical SMILES for 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran is C#Cc1ccc(C)c(C2=c3ccccc3=C(c3ccc(C4Cc5ccccc5-c5ccccc54)c4oc5ccccc5c34)C3=CC=CCC32)c1/C=C\C.
What is the InChIKey of 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran?
The InChIKey is PVIWTYBHHOLOPJ-XRVIQIRUSA-N. The full InChI is InChI=1S/C52H38O/c1-4-16-36-33(5-2)28-27-32(3)48(36)50-41-23-12-10-21-39(41)49(40-22-11-13-24-42(40)50)45-30-29-43(52-51(45)44-25-14-15-26-47(44)53-52)46-31-34-17-6-7-18-35(34)37-19-8-9-20-38(37)46/h2,4,6-23,25-30,42,46H,24,31H2,1,3H3/b16-4-.
What are the key properties of 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran?
4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran has a molecular weight of 678.88 g/mol, XLogP of 11.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran is sourced from PubChem (CID 163883520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).