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

C46H26S2 — CID 130190751

IUPAC12-(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
SMILESc1ccc2cc(-c3c4ccccc4c(-c4cc5c6ccccc6sc5c5c4sc4cc6ccccc6cc45)c4ccccc34)ccc2c1
InChIInChI=1S/C46H26S2/c1-2-12-28-23-31(22-21-27(28)11-1)42-33-16-5-7-18-35(33)43(36-19-8-6-17-34(36)42)39-26-37-32-15-9-10-20-40(32)47-45(37)44-38-24-29-13-3-4-14-30(29)25-41(38)48-46(39)44/h1-26H
InChIKeyPZSLZFHIUZGNPF-UHFFFAOYSA-N
MW642.85 g/mol
LogP14.37
Rot. Bonds2

About 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

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 (PubChem CID 130190751) has the molecular formula C46H26S2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID130190751
Molecular FormulaC46H26S2
Molecular Weight642.85 g/mol
Exact Mass642.15
IUPAC Name12-(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
SMILESc1ccc2cc(-c3c4ccccc4c(-c4cc5c6ccccc6sc5c5c4sc4cc6ccccc6cc45)c4ccccc34)ccc2c1
InChIInChI=1S/C46H26S2/c1-2-12-28-23-31(22-21-27(28)11-1)42-33-16-5-7-18-35(33)43(36-19-8-6-17-34(36)42)39-26-37-32-15-9-10-20-40(32)47-45(37)44-38-24-29-13-3-4-14-30(29)25-41(38)48-46(39)44/h1-26H
InChIKeyPZSLZFHIUZGNPF-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 130190818
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
12,16-bis(10-phenylanthracen-9-yl)-10,18-dithiaheptacyclo[15.11.0.02,14.03,11.04,9.019,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,19,21,23,25,27-tridecaene
CID 164817996
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
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
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176742970
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
17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122415687
5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
CID 176742695
19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc(-c3c4ccccc4c(-c4cc5c6ccccc6sc5c5c4sc4cc6ccccc6cc45)c4ccccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is PZSLZFHIUZGNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26S2/c1-2-12-28-23-31(22-21-27(28)11-1)42-33-16-5-7-18-35(33)43(36-19-8-6-17-34(36)42)39-26-37-32-15-9-10-20-40(32)47-45(37)44-38-24-29-13-3-4-14-30(29)25-41(38)48-46(39)44/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 642.85 g/mol, XLogP of 14.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130190751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).