12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene

C48H28OS — CID 163540975

IUPAC12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5c6ccccc6oc5c5cc6sc7ccccc7c6cc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-12-30(13-3-1)46-34-16-4-6-18-36(34)47(37-19-7-5-17-35(37)46)31-24-22-29(23-25-31)38-26-41-32-14-8-10-20-43(32)49-48(41)42-28-45-40(27-39(38)42)33-15-9-11-21-44(33)50-45/h1-28H
InChIKeyVZPUHKHDWFBZGI-UHFFFAOYSA-N
MW652.82 g/mol
LogP14.41
Rot. Bonds3

About 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene

12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene (PubChem CID 163540975) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
PubChem CID163540975
Molecular FormulaC48H28OS
Molecular Weight652.82 g/mol
Exact Mass652.19
IUPAC Name12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5c6ccccc6oc5c5cc6sc7ccccc7c6cc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-12-30(13-3-1)46-34-16-4-6-18-36(34)47(37-19-7-5-17-35(37)46)31-24-22-29(23-25-31)38-26-41-32-14-8-10-20-43(32)49-48(41)42-28-45-40(27-39(38)42)33-15-9-11-21-44(33)50-45/h1-28H
InChIKeyVZPUHKHDWFBZGI-UHFFFAOYSA-N
XLogP14.41
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 514.41
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-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 130213701
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185881
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[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 130185908
3-dibenzothiophen-2-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306851
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185550
12-[7-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122415855
10-(10-dibenzothiophen-3-ylanthracen-9-yl)-2-naphthalen-2-yl-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 174254716
12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 163750680
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188871
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333
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

Frequently Asked Questions

What is the IUPAC name of 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The IUPAC name of 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene (CID 163540975) is 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene.
What is the SMILES notation for 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The canonical SMILES for 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5c6ccccc6oc5c5cc6sc7ccccc7c6cc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The InChIKey is VZPUHKHDWFBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-2-12-30(13-3-1)46-34-16-4-6-18-36(34)47(37-19-7-5-17-35(37)46)31-24-22-29(23-25-31)38-26-41-32-14-8-10-20-43(32)49-48(41)42-28-45-40(27-39(38)42)33-15-9-11-21-44(33)50-45/h1-28H.
What are the key properties of 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene has a molecular weight of 652.82 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene is sourced from PubChem (CID 163540975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).