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

C50H30O2 — CID 88568798

IUPAC12-[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
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5c6oc7ccccc7c6cc6c5oc5ccccc56)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C50H30O2/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)46-38-19-4-6-21-40(38)47(41-22-7-5-20-39(41)46)34-15-12-16-35(29-34)48-49-42(36-17-8-10-23-44(36)51-49)30-43-37-18-9-11-24-45(37)52-50(43)48/h1-30H
InChIKeyJKLLRZQUBGEYOT-UHFFFAOYSA-N
MW662.79 g/mol
LogP14.46
Rot. Bonds4

About 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

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 (PubChem CID 88568798) has the molecular formula C50H30O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID88568798
Molecular FormulaC50H30O2
Molecular Weight662.79 g/mol
Exact Mass662.22
IUPAC Name12-[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
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5c6oc7ccccc7c6cc6c5oc5ccccc56)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C50H30O2/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)46-38-19-4-6-21-40(38)47(41-22-7-5-20-39(41)46)34-15-12-16-35(29-34)48-49-42(36-17-8-10-23-44(36)51-49)30-43-37-18-9-11-24-45(37)52-50(43)48/h1-30H
InChIKeyJKLLRZQUBGEYOT-UHFFFAOYSA-N
XLogP14.46
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
6-[8-naphtho[2,3-b][1]benzofuran-6-yl-10-(4-phenylphenyl)anthracen-1-yl]naphtho[2,3-b][1]benzofuran
CID 155334904
14-[4-(10-phenylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190122
6-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 88568957
4-[8-dibenzofuran-4-yl-10-(3-phenylphenyl)anthracen-1-yl]dibenzofuran
CID 155333147
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
6-[3-(10-phenylanthracen-9-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415782
16-[3-(10-phenylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185277
4-[2-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 165104271
6-[7-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]naphtho[2,3-b][1]benzofuran
CID 122425709
9-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130185488
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 130212470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5c6oc7ccccc7c6cc6c5oc5ccccc56)c4)c4ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JKLLRZQUBGEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O2/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)46-38-19-4-6-21-40(38)47(41-22-7-5-20-39(41)46)34-15-12-16-35(29-34)48-49-42(36-17-8-10-23-44(36)51-49)30-43-37-18-9-11-24-45(37)52-50(43)48/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 662.79 g/mol, XLogP of 14.46, 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-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 is sourced from PubChem (CID 88568798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).