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

C44H26S2 — CID 122426977

IUPAC12-[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
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5sc6ccccc6c45)c4ccccc34)cc2)cc1
InChIInChI=1S/C44H26S2/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)40-30-14-4-6-16-32(30)41(33-17-7-5-15-31(33)40)36-26-39-43(35-19-9-10-20-37(35)45-39)44-42(36)34-18-8-11-21-38(34)46-44/h1-26H
InChIKeyAFZDAMWBDMHYEW-UHFFFAOYSA-N
MW618.83 g/mol
LogP13.73
Rot. Bonds3

About 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

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 (PubChem CID 122426977) has the molecular formula C44H26S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID122426977
Molecular FormulaC44H26S2
Molecular Weight618.83 g/mol
Exact Mass618.15
IUPAC Name12-[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
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5sc6ccccc6c45)c4ccccc34)cc2)cc1
InChIInChI=1S/C44H26S2/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)40-30-14-4-6-16-32(30)41(33-17-7-5-15-31(33)40)36-26-39-43(35-19-9-10-20-37(35)45-39)44-42(36)34-18-8-11-21-38(34)46-44/h1-26H
InChIKeyAFZDAMWBDMHYEW-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'}

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Related Compounds

5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
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
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130190400
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
5-(10-phenylanthracen-9-yl)-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 122426117
17-[10-(4-phenylnaphthalen-1-yl)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(19),15,17-nonaene
CID 122425970
5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
CID 176742695
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5sc6ccccc6c45)c4ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is AFZDAMWBDMHYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S2/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)40-30-14-4-6-16-32(30)41(33-17-7-5-15-31(33)40)36-26-39-43(35-19-9-10-20-37(35)45-39)44-42(36)34-18-8-11-21-38(34)46-44/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 122426977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).