19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C44H26O — CID 118439443

IUPAC19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2oc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C44H26O/c1-2-15-33-31(13-1)32-14-3-4-18-36(32)41-26-28(23-24-37(33)41)27-11-9-12-29(25-27)30-21-10-22-40-42-38-19-7-5-16-34(38)35-17-6-8-20-39(35)44(42)45-43(30)40/h1-26H
InChIKeyRTIXRZLVXBQLIH-UHFFFAOYSA-N
MW570.69 g/mol
LogP12.69
Rot. Bonds2

About 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 118439443) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID118439443
Molecular FormulaC44H26O
Molecular Weight570.69 g/mol
Exact Mass570.20
IUPAC Name19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2oc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C44H26O/c1-2-15-33-31(13-1)32-14-3-4-18-36(32)41-26-28(23-24-37(33)41)27-11-9-12-29(25-27)30-21-10-22-40-42-38-19-7-5-16-34(38)35-17-6-8-20-39(35)44(42)45-43(30)40/h1-26H
InChIKeyRTIXRZLVXBQLIH-UHFFFAOYSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

19-[3-(3-methylphenyl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142293899
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
CID 118651099
4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran
CID 123691716
N-[4-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296513
18-phenyl-5-(3-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933535
10-[3-[6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 88858439
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)dibenzofuran
CID 58262014
18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933539
5,18-dinaphthalen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933534
18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348364
21-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 130188687
3,6-bis(6-phenyldibenzofuran-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole
CID 87156828

Frequently Asked Questions

What is the IUPAC name of 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 118439443) is 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2oc2c4ccccc4c4ccccc4c32)c1.
What is the InChIKey of 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is RTIXRZLVXBQLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-15-33-31(13-1)32-14-3-4-18-36(32)41-26-28(23-24-37(33)41)27-11-9-12-29(25-27)30-21-10-22-40-42-38-19-7-5-16-34(38)35-17-6-8-20-39(35)44(42)45-43(30)40/h1-26H.
What are the key properties of 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 570.69 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 118439443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).