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

C66H38S2 — CID 164817996

IUPAC12,16-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
SMILESc1ccc(-c2c3ccccc3c(-c3cc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5sc6cc7ccccc7cc6c5c4c4c3sc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C66H38S2/c1-3-19-39(20-4-1)58-44-25-9-13-29-48(44)61(49-30-14-10-26-45(49)58)54-36-43-37-55(62-50-31-15-11-27-46(50)59(40-21-5-2-6-22-40)47-28-12-16-32-51(47)62)66-64(53-35-41-23-7-8-24-42(41)38-57(53)68-66)60(43)63-52-33-17-18-34-56(52)67-65(54)63/h1-38H
InChIKeyYJJXWPRPJGPEQK-UHFFFAOYSA-N
MW895.16 g/mol
LogP20.01
Rot. Bonds4

About 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

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 (PubChem CID 164817996) has the molecular formula C66H38S2 and a molecular weight of 895.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,16-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
PubChem CID164817996
Molecular FormulaC66H38S2
Molecular Weight895.16 g/mol
Exact Mass894.24
IUPAC Name12,16-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
SMILESc1ccc(-c2c3ccccc3c(-c3cc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5sc6cc7ccccc7cc6c5c4c4c3sc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C66H38S2/c1-3-19-39(20-4-1)58-44-25-9-13-29-48(44)61(49-30-14-10-26-45(49)58)54-36-43-37-55(62-50-31-15-11-27-46(50)59(40-21-5-2-6-22-40)47-28-12-16-32-51(47)62)66-64(53-35-41-23-7-8-24-42(41)38-57(53)68-66)60(43)63-52-33-17-18-34-56(52)67-65(54)63/h1-38H
InChIKeyYJJXWPRPJGPEQK-UHFFFAOYSA-N
XLogP20.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.16
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
CID 176745912
20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
CID 158596469
11-[10-(2-methylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene;11-[10-(3-methylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene;11-[10-(4-methylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 165032667
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-phenanthren-3-ylanthracen-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 164818101
11-(10-phenylanthracen-9-yl)-24-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 130190402
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188922
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(-c3cc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5sc6cc7ccccc7cc6c5c4c4c3sc3ccccc34)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is YJJXWPRPJGPEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38S2/c1-3-19-39(20-4-1)58-44-25-9-13-29-48(44)61(49-30-14-10-26-45(49)58)54-36-43-37-55(62-50-31-15-11-27-46(50)59(40-21-5-2-6-22-40)47-28-12-16-32-51(47)62)66-64(53-35-41-23-7-8-24-42(41)38-57(53)68-66)60(43)63-52-33-17-18-34-56(52)67-65(54)63/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 895.16 g/mol, XLogP of 20.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164817996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).