12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

C55H36O2 — CID 144583537

IUPAC12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESC1=CC(c2c3ccccc3c(-c3cccc(-c4c5oc6ccccc6c5cc5c4oc4ccccc45)c3)c3ccccc23)C=CC(c2cccc3c2CCC=C3)=C1
InChIInChI=1S/C55H36O2/c1-2-20-39-34(14-1)16-13-27-40(39)35-15-11-17-36(31-30-35)51-43-23-3-5-25-45(43)52(46-26-6-4-24-44(46)51)37-18-12-19-38(32-37)53-54-47(41-21-7-9-28-49(41)56-54)33-48-42-22-8-10-29-50(42)57-55(48)53/h1,3-19,21-33,36H,2,20H2
InChIKeyQYTJVQWIRFBMQO-UHFFFAOYSA-N
MW728.89 g/mol
LogP15.38
Rot. Bonds4

About 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 144583537) has the molecular formula C55H36O2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID144583537
Molecular FormulaC55H36O2
Molecular Weight728.89 g/mol
Exact Mass728.27
IUPAC Name12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESC1=CC(c2c3ccccc3c(-c3cccc(-c4c5oc6ccccc6c5cc5c4oc4ccccc45)c3)c3ccccc23)C=CC(c2cccc3c2CCC=C3)=C1
InChIInChI=1S/C55H36O2/c1-2-20-39-34(14-1)16-13-27-40(39)35-15-11-17-36(31-30-35)51-43-23-3-5-25-45(43)52(46-26-6-4-24-44(46)51)37-18-12-19-38(32-37)53-54-47(41-21-7-9-28-49(41)56-54)33-48-42-22-8-10-29-50(42)57-55(48)53/h1,3-19,21-33,36H,2,20H2
InChIKeyQYTJVQWIRFBMQO-UHFFFAOYSA-N
XLogP15.38
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene
CID 149414760
12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 88568798
12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene
CID 170014185
11-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),6,10,12,14,16,18-octaene
CID 88995013
2-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 88564469
7-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]-1,2-dihydronaphtho[1,2-b][1]benzofuran
CID 155205865
10-[6-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-ol
CID 163725515
2-[10-[3-(5,6-dihydronaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 155714690
5-(10-phenyl-1,2-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 174288134
7-[10-(2-phenylphenyl)-3,4-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 144583429
2-(7,8-dihydronaphthalen-1-yl)-8-(3-phenylnaphthalen-2-yl)dibenzofuran
CID 70972681
12-[3-(7H-fluoreno[2,3-b][1]benzofuran-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 163925926

Frequently Asked Questions

What is the IUPAC name of 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 144583537) is 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is C1=CC(c2c3ccccc3c(-c3cccc(-c4c5oc6ccccc6c5cc5c4oc4ccccc45)c3)c3ccccc23)C=CC(c2cccc3c2CCC=C3)=C1.
What is the InChIKey of 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is QYTJVQWIRFBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O2/c1-2-20-39-34(14-1)16-13-27-40(39)35-15-11-17-36(31-30-35)51-43-23-3-5-25-45(43)52(46-26-6-4-24-44(46)51)37-18-12-19-38(32-37)53-54-47(41-21-7-9-28-49(41)56-54)33-48-42-22-8-10-29-50(42)57-55(48)53/h1,3-19,21-33,36H,2,20H2.
What are the key properties of 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 728.89 g/mol, XLogP of 15.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[10-[4-(7,8-dihydronaphthalen-1-yl)cyclohepta-2,4,6-trien-1-yl]anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 144583537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).