9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C54H32O — CID 134487932

IUPAC9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)cc(-c1ccc(-c3c4ccccc4c(-c4cc5oc6ccc7ccccc7c6c5c5ccccc45)c4ccccc34)cc1)c1ccccc12
InChIInChI=1S/C54H32O/c1-4-16-38-33(13-1)29-30-49-53(38)54-42-20-8-7-19-41(42)48(32-50(54)55-49)52-45-23-11-9-21-43(45)51(44-22-10-12-24-46(44)52)35-27-25-34(26-28-35)47-31-36-14-2-3-15-37(36)39-17-5-6-18-40(39)47/h1-32H
InChIKeyBYFWIJMITYMFJU-UHFFFAOYSA-N
MW696.85 g/mol
LogP15.51
Rot. Bonds3

About 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 134487932) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID134487932
Molecular FormulaC54H32O
Molecular Weight696.85 g/mol
Exact Mass696.25
IUPAC Name9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)cc(-c1ccc(-c3c4ccccc4c(-c4cc5oc6ccc7ccccc7c6c5c5ccccc45)c4ccccc34)cc1)c1ccccc12
InChIInChI=1S/C54H32O/c1-4-16-38-33(13-1)29-30-49-53(38)54-42-20-8-7-19-41(42)48(32-50(54)55-49)52-45-23-11-9-21-43(45)51(44-22-10-12-24-46(44)52)35-27-25-34(26-28-35)47-31-36-14-2-3-15-37(36)39-17-5-6-18-40(39)47/h1-32H
InChIKeyBYFWIJMITYMFJU-UHFFFAOYSA-N
XLogP15.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188657
9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188704
17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185281
9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487938
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487541
6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;6-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;6-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 163446867
2-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433761
6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712343
11-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174273057
5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487627
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
CID 58569484

Frequently Asked Questions

What is the IUPAC name of 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 134487932) is 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)cc(-c1ccc(-c3c4ccccc4c(-c4cc5oc6ccc7ccccc7c6c5c5ccccc45)c4ccccc34)cc1)c1ccccc12.
What is the InChIKey of 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is BYFWIJMITYMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-4-16-38-33(13-1)29-30-49-53(38)54-42-20-8-7-19-41(42)48(32-50(54)55-49)52-45-23-11-9-21-43(45)51(44-22-10-12-24-46(44)52)35-27-25-34(26-28-35)47-31-36-14-2-3-15-37(36)39-17-5-6-18-40(39)47/h1-32H.
What are the key properties of 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 696.85 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 134487932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).