17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene

C57H34OS — CID 155008336

IUPAC17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(sc4c(-c5c6ccccc6c(-c6ccc7c(c6)oc6c8cccc9ccc%10cccc(c76)c%10c98)c6ccccc56)cccc43)c21
InChIInChI=1S/C57H34OS/c1-57(2)46-23-8-7-14-34(46)39-28-29-41-40-19-11-22-45(55(40)59-56(41)53(39)57)51-37-17-5-3-15-35(37)48(36-16-4-6-18-38(36)51)33-26-27-42-47(30-33)58-54-44-21-10-13-32-25-24-31-12-9-20-43(52(42)54)49(31)50(32)44/h3-30H,1-2H3
InChIKeyYNYRRMDUNYDOEO-UHFFFAOYSA-N
MW766.97 g/mol
LogP16.80
Rot. Bonds2

About 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene

17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene (PubChem CID 155008336) has the molecular formula C57H34OS and a molecular weight of 766.97 g/mol. Its IUPAC name is 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene.

Molecular Properties

Compound Name17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene
PubChem CID155008336
Molecular FormulaC57H34OS
Molecular Weight766.97 g/mol
Exact Mass766.23
IUPAC Name17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(sc4c(-c5c6ccccc6c(-c6ccc7c(c6)oc6c8cccc9ccc%10cccc(c76)c%10c98)c6ccccc56)cccc43)c21
InChIInChI=1S/C57H34OS/c1-57(2)46-23-8-7-14-34(46)39-28-29-41-40-19-11-22-45(55(40)59-56(41)53(39)57)51-37-17-5-3-15-35(37)48(36-16-4-6-18-38(36)51)33-26-27-42-47(30-33)58-54-44-21-10-13-32-25-24-31-12-9-20-43(52(42)54)49(31)50(32)44/h3-30H,1-2H3
InChIKeyYNYRRMDUNYDOEO-UHFFFAOYSA-N
XLogP16.80
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 516.80
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'}

Analyze 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene with MolForge

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Related Compounds

12,12-dimethyl-8-[10-(20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaen-17-yl)anthracen-9-yl]-11-phenylindeno[2,1-a]carbazole
CID 155008328
6,21-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182458
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 130213656
11-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,3-dimethyl-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130189632
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265135
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509
3,3-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186048
15,15-dimethyl-19-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[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 130189441
23,23-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 130211951
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122425952
3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
CID 130189757
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-thiahexacyclo[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 130189691

Frequently Asked Questions

What is the IUPAC name of 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene?
The IUPAC name of 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene (CID 155008336) is 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene.
What is the SMILES notation for 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene?
The canonical SMILES for 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene is CC1(C)c2ccccc2-c2ccc3c(sc4c(-c5c6ccccc6c(-c6ccc7c(c6)oc6c8cccc9ccc%10cccc(c76)c%10c98)c6ccccc56)cccc43)c21.
What is the InChIKey of 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene?
The InChIKey is YNYRRMDUNYDOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34OS/c1-57(2)46-23-8-7-14-34(46)39-28-29-41-40-19-11-22-45(55(40)59-56(41)53(39)57)51-37-17-5-3-15-35(37)48(36-16-4-6-18-38(36)51)33-26-27-42-47(30-33)58-54-44-21-10-13-32-25-24-31-12-9-20-43(52(42)54)49(31)50(32)44/h3-30H,1-2H3.
What are the key properties of 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene?
17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene has a molecular weight of 766.97 g/mol, XLogP of 16.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[10-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-10-yl)anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene is sourced from PubChem (CID 155008336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).