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

C52H30S2 — CID 163750680

IUPAC12-[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
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cc6c7ccccc7sc6c6cc7sc8ccccc8c7cc56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C52H30S2/c1-2-12-34-27-35(26-21-31(34)11-1)51-40-17-5-3-15-38(40)50(39-16-4-6-18-41(39)51)33-24-22-32(23-25-33)42-28-45-37-14-8-10-20-48(37)54-52(45)46-30-49-44(29-43(42)46)36-13-7-9-19-47(36)53-49/h1-30H
InChIKeyVZEPWCFFZNKJCB-UHFFFAOYSA-N
MW718.95 g/mol
LogP16.04
Rot. Bonds3

About 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

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 (PubChem CID 163750680) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID163750680
Molecular FormulaC52H30S2
Molecular Weight718.95 g/mol
Exact Mass718.18
IUPAC Name12-[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
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cc6c7ccccc7sc6c6cc7sc8ccccc8c7cc56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C52H30S2/c1-2-12-34-27-35(26-21-31(34)11-1)51-40-17-5-3-15-38(40)50(39-16-4-6-18-41(39)51)33-24-22-32(23-25-33)42-28-45-37-14-8-10-20-48(37)54-52(45)46-30-49-44(29-43(42)46)36-13-7-9-19-47(36)53-49/h1-30H
InChIKeyVZEPWCFFZNKJCB-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,24-dithiahexacyclo[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 130186309
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
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
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
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
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[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 130186355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cc6c7ccccc7sc6c6cc7sc8ccccc8c7cc56)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is VZEPWCFFZNKJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S2/c1-2-12-34-27-35(26-21-31(34)11-1)51-40-17-5-3-15-38(40)50(39-16-4-6-18-41(39)51)33-24-22-32(23-25-33)42-28-45-37-14-8-10-20-48(37)54-52(45)46-30-49-44(29-43(42)46)36-13-7-9-19-47(36)53-49/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 718.95 g/mol, XLogP of 16.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163750680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).