11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene

C44H30O2S2 — CID 164933466

IUPAC11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
SMILESCOc1c(OC)c2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3sc2c2sc3cc(-c4ccc(-c5ccccc5)cc4)ccc3c12
InChIInChI=1S/C44H30O2S2/c1-45-41-39-35-23-21-33(31-17-13-29(14-18-31)27-9-5-3-6-10-27)25-37(35)47-43(39)44-40(42(41)46-2)36-24-22-34(26-38(36)48-44)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-26H,1-2H3
InChIKeyZVZKLVGPHHGTRE-UHFFFAOYSA-N
MW654.86 g/mol
LogP13.11
Rot. Bonds6

About 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene

11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene (PubChem CID 164933466) has the molecular formula C44H30O2S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
PubChem CID164933466
Molecular FormulaC44H30O2S2
Molecular Weight654.86 g/mol
Exact Mass654.17
IUPAC Name11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
SMILESCOc1c(OC)c2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3sc2c2sc3cc(-c4ccc(-c5ccccc5)cc4)ccc3c12
InChIInChI=1S/C44H30O2S2/c1-45-41-39-35-23-21-33(31-17-13-29(14-18-31)27-9-5-3-6-10-27)25-37(35)47-43(39)44-40(42(41)46-2)36-24-22-34(26-38(36)48-44)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-26H,1-2H3
InChIKeyZVZKLVGPHHGTRE-UHFFFAOYSA-N
XLogP13.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene with MolForge

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Related Compounds

2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
18-phenyl-5-(4-phenylnaphthalen-1-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 118933567
18-[3-[10-(4-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 118503598
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
CID 177294797
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
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
7-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167397690
N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-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-decaen-5-yl]aniline
CID 121260223
8-phenyl-21-prop-1-en-2-yl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 143637470

Frequently Asked Questions

What is the IUPAC name of 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?
The IUPAC name of 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene (CID 164933466) is 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene.
What is the SMILES notation for 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?
The canonical SMILES for 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene is COc1c(OC)c2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3sc2c2sc3cc(-c4ccc(-c5ccccc5)cc4)ccc3c12.
What is the InChIKey of 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?
The InChIKey is ZVZKLVGPHHGTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2S2/c1-45-41-39-35-23-21-33(31-17-13-29(14-18-31)27-9-5-3-6-10-27)25-37(35)47-43(39)44-40(42(41)46-2)36-24-22-34(26-38(36)48-44)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-26H,1-2H3.
What are the key properties of 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?
11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene has a molecular weight of 654.86 g/mol, XLogP of 13.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene is sourced from PubChem (CID 164933466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).