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

C84H48S2 — CID 134420416

IUPAC2-[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
SMILESc1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4sc5c6cc(-c7ccc8ccc(-c9c%10ccccc%10c(-c%10ccc%11sc%12c%13ccccc%13ccc%12c%11c%10)c%10ccccc9%10)cc8c7)ccc6ccc5c4c3)c3ccccc13)c1ccccc12
InChIInChI=1S/C84H48S2/c1-4-18-60-50(15-1)35-39-71-74-47-56(37-41-77(74)85-83(60)71)80-65-23-9-7-21-63(65)79(64-22-8-10-24-66(64)80)55-34-30-49-29-32-52(43-58(49)44-55)53-33-31-51-36-40-72-75-48-57(38-42-78(75)86-84(72)73(51)45-53)81-67-25-11-13-27-69(67)82(70-28-14-12-26-68(70)81)76-46-54-16-2-3-17-59(54)61-19-5-6-20-62(61)76/h1-48H
InChIKeyRAHFUHJUCCAXTF-UHFFFAOYSA-N
MW1121.44 g/mol
LogP25.14
Rot. Bonds5

About 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

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 (PubChem CID 134420416) has the molecular formula C84H48S2 and a molecular weight of 1121.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134420416
Molecular FormulaC84H48S2
Molecular Weight1121.44 g/mol
Exact Mass1120.32
IUPAC Name2-[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
SMILESc1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4sc5c6cc(-c7ccc8ccc(-c9c%10ccccc%10c(-c%10ccc%11sc%12c%13ccccc%13ccc%12c%11c%10)c%10ccccc9%10)cc8c7)ccc6ccc5c4c3)c3ccccc13)c1ccccc12
InChIInChI=1S/C84H48S2/c1-4-18-60-50(15-1)35-39-71-74-47-56(37-41-77(74)85-83(60)71)80-65-23-9-7-21-63(65)79(64-22-8-10-24-66(64)80)55-34-30-49-29-32-52(43-58(49)44-55)53-33-31-51-36-40-72-75-48-57(38-42-78(75)86-84(72)73(51)45-53)81-67-25-11-13-27-69(67)82(70-28-14-12-26-68(70)81)76-46-54-16-2-3-17-59(54)61-19-5-6-20-62(61)76/h1-48H
InChIKeyRAHFUHJUCCAXTF-UHFFFAOYSA-N
XLogP25.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.44
LogP ≤ 525.14
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'}

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Related Compounds

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
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190884
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190907
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
8-(4-benzo[a]anthracen-10-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
CID 177072017
18-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 130186419
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4sc5c6cc(-c7ccc8ccc(-c9c%10ccccc%10c(-c%10ccc%11sc%12c%13ccccc%13ccc%12c%11c%10)c%10ccccc9%10)cc8c7)ccc6ccc5c4c3)c3ccccc13)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is RAHFUHJUCCAXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48S2/c1-4-18-60-50(15-1)35-39-71-74-47-56(37-41-77(74)85-83(60)71)80-65-23-9-7-21-63(65)79(64-22-8-10-24-66(64)80)55-34-30-49-29-32-52(43-58(49)44-55)53-33-31-51-36-40-72-75-48-57(38-42-78(75)86-84(72)73(51)45-53)81-67-25-11-13-27-69(67)82(70-28-14-12-26-68(70)81)76-46-54-16-2-3-17-59(54)61-19-5-6-20-62(61)76/h1-48H.
What are the key properties of 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?
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 has a molecular weight of 1121.44 g/mol, XLogP of 25.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134420416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).