21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C52H36S — CID 143805651

IUPAC21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILESC1=CC2=CC=C(c3c4c(c(-c5cc6c7ccccc7c7cc(Sc8ccccc8)ccc7c6c6ccccc56)c5ccccc35)C=CCC4)CC2C=C1
InChIInChI=1S/C52H36S/c1-2-16-36(17-3-1)53-37-28-29-46-47(31-37)38-18-6-7-19-39(38)48-32-49(40-20-8-9-21-41(40)51(46)48)52-44-24-12-10-22-42(44)50(43-23-11-13-25-45(43)52)35-27-26-33-14-4-5-15-34(33)30-35/h1-10,12-22,24-29,31-32,34H,11,23,30H2
InChIKeyXDSISPDNEYKWKH-UHFFFAOYSA-N
MW692.93 g/mol
LogP14.69
Rot. Bonds4

About 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 143805651) has the molecular formula C52H36S and a molecular weight of 692.93 g/mol. Its IUPAC name is 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

Compound Name21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
PubChem CID143805651
Molecular FormulaC52H36S
Molecular Weight692.93 g/mol
Exact Mass692.25
IUPAC Name21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILESC1=CC2=CC=C(c3c4c(c(-c5cc6c7ccccc7c7cc(Sc8ccccc8)ccc7c6c6ccccc56)c5ccccc35)C=CCC4)CC2C=C1
InChIInChI=1S/C52H36S/c1-2-16-36(17-3-1)53-37-28-29-46-47(31-37)38-18-6-7-19-39(38)48-32-49(40-20-8-9-21-41(40)51(46)48)52-44-24-12-10-22-42(44)50(43-23-11-13-25-45(43)52)35-27-26-33-14-4-5-15-34(33)30-35/h1-10,12-22,24-29,31-32,34H,11,23,30H2
InChIKeyXDSISPDNEYKWKH-UHFFFAOYSA-N
XLogP14.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene with MolForge

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Related Compounds

5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene
CID 163644189
21-[10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 166019929
7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 130212365
21-[10-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),11,15,17,19,21-decaene
CID 167515742
[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
CID 89364421
2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran
CID 155065348
2-(4-methylphenyl)-1,8a-dihydronaphthalene
CID 140765452
5-(1,8a-dihydronaphthalen-2-yl)-10-methylbenzo[g]isoquinoline
CID 155480865
7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212616
2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole
CID 174255439
1-[4-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 88908967
10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene
CID 139381238

Frequently Asked Questions

What is the IUPAC name of 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The IUPAC name of 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 143805651) is 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.
What is the SMILES notation for 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The canonical SMILES for 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is C1=CC2=CC=C(c3c4c(c(-c5cc6c7ccccc7c7cc(Sc8ccccc8)ccc7c6c6ccccc56)c5ccccc35)C=CCC4)CC2C=C1.
What is the InChIKey of 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The InChIKey is XDSISPDNEYKWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36S/c1-2-16-36(17-3-1)53-37-28-29-46-47(31-37)38-18-6-7-19-39(38)48-32-49(40-20-8-9-21-41(40)51(46)48)52-44-24-12-10-22-42(44)50(43-23-11-13-25-45(43)52)35-27-26-33-14-4-5-15-34(33)30-35/h1-10,12-22,24-29,31-32,34H,11,23,30H2.
What are the key properties of 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 692.93 g/mol, XLogP of 14.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[10-(1,8a-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-10-phenylsulfanylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 143805651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).