12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene

C51H32OS — CID 130213296

IUPAC12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c3cc4c(cc3c21)oc1ccccc14
InChIInChI=1S/C51H32OS/c1-51(2)43-20-10-7-13-30(43)41-27-40(38-26-39-31-14-8-11-21-44(31)52-45(39)28-42(38)50(41)51)49-36-18-5-3-16-34(36)48(35-17-4-6-19-37(35)49)29-23-24-33-32-15-9-12-22-46(32)53-47(33)25-29/h3-28H,1-2H3
InChIKeyRKNMGHRTGCXRSA-UHFFFAOYSA-N
MW692.88 g/mol
LogP15.05
Rot. Bonds2

About 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene

12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene (PubChem CID 130213296) has the molecular formula C51H32OS and a molecular weight of 692.88 g/mol. Its IUPAC name is 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
PubChem CID130213296
Molecular FormulaC51H32OS
Molecular Weight692.88 g/mol
Exact Mass692.22
IUPAC Name12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c3cc4c(cc3c21)oc1ccccc14
InChIInChI=1S/C51H32OS/c1-51(2)43-20-10-7-13-30(43)41-27-40(38-26-39-31-14-8-11-21-44(31)52-45(39)28-42(38)50(41)51)49-36-18-5-3-16-34(36)48(35-17-4-6-19-37(35)49)29-23-24-33-32-15-9-12-22-46(32)53-47(33)25-29/h3-28H,1-2H3
InChIKeyRKNMGHRTGCXRSA-UHFFFAOYSA-N
XLogP15.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene with MolForge

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Related Compounds

3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 122426638
2-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 164758476
12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 130213701
18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-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 130186204
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427406
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,3-dimethyl-16-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 163540589
15-dibenzothiophen-3-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90337199
2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165101648
N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
CID 171050290
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]dibenzofuran
CID 59194951
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333
17-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050121

Frequently Asked Questions

What is the IUPAC name of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The IUPAC name of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene (CID 130213296) is 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene.
What is the SMILES notation for 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The canonical SMILES for 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c3cc4c(cc3c21)oc1ccccc14.
What is the InChIKey of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The InChIKey is RKNMGHRTGCXRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32OS/c1-51(2)43-20-10-7-13-30(43)41-27-40(38-26-39-31-14-8-11-21-44(31)52-45(39)28-42(38)50(41)51)49-36-18-5-3-16-34(36)48(35-17-4-6-19-37(35)49)29-23-24-33-32-15-9-12-22-46(32)53-47(33)25-29/h3-28H,1-2H3.
What are the key properties of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene has a molecular weight of 692.88 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene is sourced from PubChem (CID 130213296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).