17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

C92H52S2 — CID 134420447

IUPAC17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESc1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4sc5c6cc(-c7ccc8ccc(-c9c%10ccccc%10c(-c%10ccc%11sc%12c%13ccccc%13c%13ccccc%13c%12c%11c%10)c%10ccccc9%10)cc8c7)ccc6c6ccccc6c5c4c3)c3ccccc13)c1ccccc12
InChIInChI=1S/C92H52S2/c1-2-20-61-56(19-1)50-79(66-25-4-3-21-62(61)66)88-76-34-16-14-32-74(76)87(75-33-15-17-35-77(75)88)59-43-46-84-82(52-59)90-69-27-9-6-23-64(69)67-44-41-55(49-80(67)92(90)94-84)54-39-37-53-38-40-57(48-60(53)47-54)85-70-28-10-12-30-72(70)86(73-31-13-11-29-71(73)85)58-42-45-83-81(51-58)89-68-26-8-5-22-63(68)65-24-7-18-36-78(65)91(89)93-83/h1-52H
InChIKeyDAUVQSWHWHYIMH-UHFFFAOYSA-N
MW1221.56 g/mol
LogP27.44
Rot. Bonds5

About 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 134420447) has the molecular formula C92H52S2 and a molecular weight of 1221.56 g/mol. Its IUPAC name is 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID134420447
Molecular FormulaC92H52S2
Molecular Weight1221.56 g/mol
Exact Mass1220.35
IUPAC Name17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESc1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4sc5c6cc(-c7ccc8ccc(-c9c%10ccccc%10c(-c%10ccc%11sc%12c%13ccccc%13c%13ccccc%13c%12c%11c%10)c%10ccccc9%10)cc8c7)ccc6c6ccccc6c5c4c3)c3ccccc13)c1ccccc12
InChIInChI=1S/C92H52S2/c1-2-20-61-56(19-1)50-79(66-25-4-3-21-62(61)66)88-76-34-16-14-32-74(76)87(75-33-15-17-35-77(75)88)59-43-46-84-82(52-59)90-69-27-9-6-23-64(69)67-44-41-55(49-80(67)92(90)94-84)54-39-37-53-38-40-57(48-60(53)47-54)85-70-28-10-12-30-72(70)86(73-31-13-11-29-71(73)85)58-42-45-83-81(51-58)89-68-26-8-5-22-63(68)65-24-7-18-36-78(65)91(89)93-83/h1-52H
InChIKeyDAUVQSWHWHYIMH-UHFFFAOYSA-N
XLogP27.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.56
LogP ≤ 527.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
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
17-(10-benzo[a]anthracen-4-ylanthracen-9-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;17-(10-benzo[c]phenanthren-5-ylanthracen-9-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;17-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-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;17-(10-triphenylen-2-ylanthracen-9-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 157286980
18-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 118503594
18-(10-naphthalen-1-ylanthracen-9-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;18-(10-naphthalen-2-ylanthracen-9-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;18-(10-phenanthren-2-ylanthracen-9-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;18-(10-phenanthren-3-ylanthracen-9-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;18-(10-phenanthren-9-ylanthracen-9-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;18-(10-phenylanthracen-9-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;18-[10-(2-phenylphenyl)anthracen-9-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;18-[10-(3-phenylphenyl)anthracen-9-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 159479016
17-(10-dibenzothiophen-3-ylanthracen-9-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 122426727
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130189031
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
18-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-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;18-[3-(10-phenylanthracen-9-yl)phenyl]-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 159007418
17-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-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;17-[3-(10-phenylanthracen-9-yl)phenyl]-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;17-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-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 161128165
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
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 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 134420447) is 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4sc5c6cc(-c7ccc8ccc(-c9c%10ccccc%10c(-c%10ccc%11sc%12c%13ccccc%13c%13ccccc%13c%12c%11c%10)c%10ccccc9%10)cc8c7)ccc6c6ccccc6c5c4c3)c3ccccc13)c1ccccc12.
What is the InChIKey of 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is DAUVQSWHWHYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H52S2/c1-2-20-61-56(19-1)50-79(66-25-4-3-21-62(61)66)88-76-34-16-14-32-74(76)87(75-33-15-17-35-77(75)88)59-43-46-84-82(52-59)90-69-27-9-6-23-64(69)67-44-41-55(49-80(67)92(90)94-84)54-39-37-53-38-40-57(48-60(53)47-54)85-70-28-10-12-30-72(70)86(73-31-13-11-29-71(73)85)58-42-45-83-81(51-58)89-68-26-8-5-22-63(68)65-24-7-18-36-78(65)91(89)93-83/h1-52H.
What are the key properties of 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 1221.56 g/mol, XLogP of 27.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(10-phenanthren-9-ylanthracen-9-yl)-4-[7-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]naphthalen-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 134420447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).