18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

C52H30OS — CID 130190577

IUPAC18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7cc8c(cc7c6c5)oc5cc6ccccc6cc58)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C52H30OS/c1-2-10-34-25-38(22-19-31(34)9-1)52-41-15-7-5-13-39(41)51(40-14-6-8-16-42(40)52)33-20-17-32(18-21-33)37-23-24-49-45(27-37)46-29-48-44(30-50(46)54-49)43-26-35-11-3-4-12-36(35)28-47(43)53-48/h1-30H
InChIKeyKJDLVPIRHYKNNC-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (PubChem CID 130190577) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
PubChem CID130190577
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7cc8c(cc7c6c5)oc5cc6ccccc6cc58)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C52H30OS/c1-2-10-34-25-38(22-19-31(34)9-1)52-41-15-7-5-13-39(41)51(40-14-6-8-16-42(40)52)33-20-17-32(18-21-33)37-23-24-49-45(27-37)46-29-48-44(30-50(46)54-49)43-26-35-11-3-4-12-36(35)28-47(43)53-48/h1-30H
InChIKeyKJDLVPIRHYKNNC-UHFFFAOYSA-N
XLogP15.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene with MolForge

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Related Compounds

20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 160681067
7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 130188835
18-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163937512
2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
CID 154595828
3-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphtho[2,3-b][1]benzofuran
CID 88569060
2-(2-naphthalen-2-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402714
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-22-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130185771
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 146606986

Frequently Asked Questions

What is the IUPAC name of 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The IUPAC name of 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (CID 130190577) is 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The canonical SMILES for 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7cc8c(cc7c6c5)oc5cc6ccccc6cc58)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The InChIKey is KJDLVPIRHYKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-10-34-25-38(22-19-31(34)9-1)52-41-15-7-5-13-39(41)51(40-14-6-8-16-42(40)52)33-20-17-32(18-21-33)37-23-24-49-45(27-37)46-29-48-44(30-50(46)54-49)43-26-35-11-3-4-12-36(35)28-47(43)53-48/h1-30H.
What are the key properties of 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130190577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).