21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene

C33H21O2PS — CID 118219706

IUPAC21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene
SMILESCc1ccc2c(c1)Oc1cc(-c3cccc4ccccc34)cc3c1P2(=S)c1c(ccc2ccccc12)O3
InChIInChI=1S/C33H21O2PS/c1-20-13-16-31-28(17-20)35-30-19-23(25-12-6-9-21-7-2-4-10-24(21)25)18-29-33(30)36(31,37)32-26-11-5-3-8-22(26)14-15-27(32)34-29/h2-19H,1H3
InChIKeyVZGIPAQJKQMECY-UHFFFAOYSA-N
MW512.57 g/mol
LogP7.94
Rot. Bonds1

About 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene

21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene (PubChem CID 118219706) has the molecular formula C33H21O2PS and a molecular weight of 512.57 g/mol. Its IUPAC name is 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene.

Molecular Properties

Compound Name21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene
PubChem CID118219706
Molecular FormulaC33H21O2PS
Molecular Weight512.57 g/mol
Exact Mass512.10
IUPAC Name21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene
SMILESCc1ccc2c(c1)Oc1cc(-c3cccc4ccccc34)cc3c1P2(=S)c1c(ccc2ccccc12)O3
InChIInChI=1S/C33H21O2PS/c1-20-13-16-31-28(17-20)35-30-19-23(25-12-6-9-21-7-2-4-10-24(21)25)18-29-33(30)36(31,37)32-26-11-5-3-8-22(26)14-15-27(32)34-29/h2-19H,1H3
InChIKeyVZGIPAQJKQMECY-UHFFFAOYSA-N
XLogP7.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene with MolForge

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Related Compounds

15-naphthalen-1-yl-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene 1-oxide
CID 118219693
15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 118220294
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 118219945
(1R)-15-(3,6-dimethylcarbazol-9-yl)-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene 1-oxide
CID 163673404
17-sulfanylidene-10,28-dioxa-17λ5-phosphaheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 118220194
5-(3-dibenzothiophen-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 118219789
14-(10-naphthalen-1-ylanthracen-9-yl)-5-[4-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 166710546
1-(3,5-dimethylphenyl)-6-methylnaphthalene
CID 140744317
1-(3-bromo-5-methylphenyl)naphthalene
CID 155180457
14-naphthalen-2-yl-21-phenyl-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene 1-oxide
CID 118220255
6-methyl-2,3-dihydro-1,4-benzodioxine;1-methylnaphthalene
CID 143901590

Frequently Asked Questions

What is the IUPAC name of 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene?
The IUPAC name of 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene (CID 118219706) is 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene.
What is the SMILES notation for 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene?
The canonical SMILES for 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene is Cc1ccc2c(c1)Oc1cc(-c3cccc4ccccc34)cc3c1P2(=S)c1c(ccc2ccccc12)O3.
What is the InChIKey of 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene?
The InChIKey is VZGIPAQJKQMECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21O2PS/c1-20-13-16-31-28(17-20)35-30-19-23(25-12-6-9-21-7-2-4-10-24(21)25)18-29-33(30)36(31,37)32-26-11-5-3-8-22(26)14-15-27(32)34-29/h2-19H,1H3.
What are the key properties of 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene?
21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene has a molecular weight of 512.57 g/mol, XLogP of 7.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene is sourced from PubChem (CID 118219706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).