2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

C48H28S2 — CID 122426411

IUPAC2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2c3sc4ccccc4c3cc3sc4ccccc4c23)c1
InChIInChI=1S/C48H28S2/c1-2-17-32-29(13-1)14-12-24-34(32)46-37-21-5-3-19-35(37)44(36-20-4-6-22-38(36)46)30-15-11-16-31(27-30)45-47-39-23-8-10-26-42(39)49-43(47)28-40-33-18-7-9-25-41(33)50-48(40)45/h1-28H
InChIKeyQMCAZHWEHJLXMN-UHFFFAOYSA-N
MW668.89 g/mol
LogP14.88
Rot. Bonds3

About 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (PubChem CID 122426411) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.

Molecular Properties

Compound Name2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
PubChem CID122426411
Molecular FormulaC48H28S2
Molecular Weight668.89 g/mol
Exact Mass668.16
IUPAC Name2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2c3sc4ccccc4c3cc3sc4ccccc4c23)c1
InChIInChI=1S/C48H28S2/c1-2-17-32-29(13-1)14-12-24-34(32)46-37-21-5-3-19-35(37)44(36-20-4-6-22-38(36)46)30-15-11-16-31(27-30)45-47-39-23-8-10-26-42(39)49-43(47)28-40-33-18-7-9-25-41(33)50-48(40)45/h1-28H
InChIKeyQMCAZHWEHJLXMN-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 514.88
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

4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122426841
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 130186410
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284
4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole
CID 174255511
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426019
18-(10-naphthalen-1-ylanthracen-9-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 163504489

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The IUPAC name of 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (CID 122426411) is 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.
What is the SMILES notation for 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The canonical SMILES for 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2c3sc4ccccc4c3cc3sc4ccccc4c23)c1.
What is the InChIKey of 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The InChIKey is QMCAZHWEHJLXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-17-32-29(13-1)14-12-24-34(32)46-37-21-5-3-19-35(37)44(36-20-4-6-22-38(36)46)30-15-11-16-31(27-30)45-47-39-23-8-10-26-42(39)49-43(47)28-40-33-18-7-9-25-41(33)50-48(40)45/h1-28H.
What are the key properties of 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is sourced from PubChem (CID 122426411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).