12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene

C52H30OS — CID 130190607

IUPAC12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
SMILESc1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cc3c4ccccc4sc3c3c2oc2cc4ccccc4cc23)c1
InChIInChI=1S/C52H30OS/c1-2-13-32-26-37(25-24-31(32)12-1)49-41-21-7-5-19-39(41)48(40-20-6-8-22-42(40)49)36-17-11-16-35(27-36)43-30-44-38-18-9-10-23-47(38)54-52(44)50-45-28-33-14-3-4-15-34(33)29-46(45)53-51(43)50/h1-30H
InChIKeyJVRPBJHDJMHVGH-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene

12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene (PubChem CID 130190607) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
PubChem CID130190607
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
SMILESc1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cc3c4ccccc4sc3c3c2oc2cc4ccccc4cc23)c1
InChIInChI=1S/C52H30OS/c1-2-13-32-26-37(25-24-31(32)12-1)49-41-21-7-5-19-39(41)48(40-20-6-8-22-42(40)49)36-17-11-16-35(27-36)43-30-44-38-18-9-10-23-47(38)54-52(44)50-45-28-33-14-3-4-15-34(33)29-46(45)53-51(43)50/h1-30H
InChIKeyJVRPBJHDJMHVGH-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 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene with MolForge

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Related Compounds

12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190482
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
11-(10-phenylanthracen-9-yl)-24-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 130190402
12-(10-naphthalen-2-ylanthracen-9-yl)-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190751
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176744236
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9-oxa-18-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163470328
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129124535
16-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,24-dithiahexacyclo[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 130186367
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-[4-[2-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]phenyl]-1,3,5-triazine
CID 164964254
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732

Frequently Asked Questions

What is the IUPAC name of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The IUPAC name of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene (CID 130190607) is 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene.
What is the SMILES notation for 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The canonical SMILES for 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene is c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cc3c4ccccc4sc3c3c2oc2cc4ccccc4cc23)c1.
What is the InChIKey of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The InChIKey is JVRPBJHDJMHVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-13-32-26-37(25-24-31(32)12-1)49-41-21-7-5-19-39(41)48(40-20-6-8-22-42(40)49)36-17-11-16-35(27-36)43-30-44-38-18-9-10-23-47(38)54-52(44)50-45-28-33-14-3-4-15-34(33)29-46(45)53-51(43)50/h1-30H.
What are the key properties of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-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 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene is sourced from PubChem (CID 130190607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).