6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene

C52H30S2 — CID 130190943

IUPAC6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)sc4ccc6sc7c8ccccc8ccc7c6c45)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30S2/c1-2-13-32(14-3-1)48-38-18-8-10-20-40(38)49(41-21-11-9-19-39(41)48)42-27-26-34(36-16-6-7-17-37(36)42)33-23-24-43-47(30-33)53-45-28-29-46-51(50(43)45)44-25-22-31-12-4-5-15-35(31)52(44)54-46/h1-30H
InChIKeyBSJWNRWBBNINPX-UHFFFAOYSA-N
MW718.95 g/mol
LogP16.04
Rot. Bonds3

About 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene

6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene (PubChem CID 130190943) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene
PubChem CID130190943
Molecular FormulaC52H30S2
Molecular Weight718.95 g/mol
Exact Mass718.18
IUPAC Name6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)sc4ccc6sc7c8ccccc8ccc7c6c45)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30S2/c1-2-13-32(14-3-1)48-38-18-8-10-20-40(38)49(41-21-11-9-19-39(41)48)42-27-26-34(36-16-6-7-17-37(36)42)33-23-24-43-47(30-33)53-45-28-29-46-51(50(43)45)44-25-22-31-12-4-5-15-35(31)52(44)54-46/h1-30H
InChIKeyBSJWNRWBBNINPX-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

6-[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(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190832
5-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene;7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene;19-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-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;20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 158690853
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426121
5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190934
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190996
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
17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163759950
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
6-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9-oxa-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190479
20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190938
5-[3-(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(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190837
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene (CID 130190943) is 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)sc4ccc6sc7c8ccccc8ccc7c6c45)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene?
The InChIKey is BSJWNRWBBNINPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S2/c1-2-13-32(14-3-1)48-38-18-8-10-20-40(38)49(41-21-11-9-19-39(41)48)42-27-26-34(36-16-6-7-17-37(36)42)33-23-24-43-47(30-33)53-45-28-29-46-51(50(43)45)44-25-22-31-12-4-5-15-35(31)52(44)54-46/h1-30H.
What are the key properties of 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene?
6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene has a molecular weight of 718.95 g/mol, XLogP of 16.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(10-phenylanthracen-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(8),4,6,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130190943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).