11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

C44H26S2 — CID 122427280

IUPAC11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c6ccccc6sc5c5sc6ccccc6c45)c3)c3ccccc23)cc1
InChIInChI=1S/C44H26S2/c1-2-13-27(14-3-1)40-31-18-4-6-20-33(31)41(34-21-7-5-19-32(34)40)29-16-12-15-28(25-29)36-26-37-30-17-8-10-23-38(30)45-43(37)44-42(36)35-22-9-11-24-39(35)46-44/h1-26H
InChIKeyXIDYIJQRGPQZPU-UHFFFAOYSA-N
MW618.83 g/mol
LogP13.73
Rot. Bonds3

About 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 122427280) has the molecular formula C44H26S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
PubChem CID122427280
Molecular FormulaC44H26S2
Molecular Weight618.83 g/mol
Exact Mass618.15
IUPAC Name11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c6ccccc6sc5c5sc6ccccc6c45)c3)c3ccccc23)cc1
InChIInChI=1S/C44H26S2/c1-2-13-27(14-3-1)40-31-18-4-6-20-33(31)41(34-21-7-5-19-32(34)40)29-16-12-15-28(25-29)36-26-37-30-17-8-10-23-38(30)45-43(37)44-42(36)35-22-9-11-24-39(35)46-44/h1-26H
InChIKeyXIDYIJQRGPQZPU-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene with MolForge

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Related Compounds

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-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
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
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-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 122427479
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735

Frequently Asked Questions

What is the IUPAC name of 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The IUPAC name of 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (CID 122427280) is 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.
What is the SMILES notation for 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The canonical SMILES for 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c6ccccc6sc5c5sc6ccccc6c45)c3)c3ccccc23)cc1.
What is the InChIKey of 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The InChIKey is XIDYIJQRGPQZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S2/c1-2-13-27(14-3-1)40-31-18-4-6-20-33(31)41(34-21-7-5-19-32(34)40)29-16-12-15-28(25-29)36-26-37-30-17-8-10-23-38(30)45-43(37)44-42(36)35-22-9-11-24-39(35)46-44/h1-26H.
What are the key properties of 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 618.83 g/mol, XLogP of 13.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 122427280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).