2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran

C54H30OS — CID 164741765

IUPAC2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4oc5ccc(-c6ccc7c(c6)c6ccccc6c6ccc8sc9ccccc9c8c67)cc5c4c3)cc21
InChIInChI=1S/C54H30OS/c1-2-10-35-31(9-1)17-21-40-36-11-3-5-13-38(36)44(30-46(35)40)34-20-25-50-48(29-34)47-28-33(19-24-49(47)55-50)32-18-22-42-45(27-32)39-14-6-4-12-37(39)41-23-26-52-54(53(41)42)43-15-7-8-16-51(43)56-52/h1-30H
InChIKeyQZUVXTJTFUMTKN-UHFFFAOYSA-N
MW726.90 g/mol
LogP16.21
Rot. Bonds2

About 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran

2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran (PubChem CID 164741765) has the molecular formula C54H30OS and a molecular weight of 726.90 g/mol. Its IUPAC name is 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran.

Molecular Properties

Compound Name2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
PubChem CID164741765
Molecular FormulaC54H30OS
Molecular Weight726.90 g/mol
Exact Mass726.20
IUPAC Name2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4oc5ccc(-c6ccc7c(c6)c6ccccc6c6ccc8sc9ccccc9c8c67)cc5c4c3)cc21
InChIInChI=1S/C54H30OS/c1-2-10-35-31(9-1)17-21-40-36-11-3-5-13-38(36)44(30-46(35)40)34-20-25-50-48(29-34)47-28-33(19-24-49(47)55-50)32-18-22-42-45(27-32)39-14-6-4-12-37(39)41-23-26-52-54(53(41)42)43-15-7-8-16-51(43)56-52/h1-30H
InChIKeyQZUVXTJTFUMTKN-UHFFFAOYSA-N
XLogP16.21
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran with MolForge

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Related Compounds

2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 147403214
18-anthracen-9-yl-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130212682
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
CID 58569484
4-phenyl-2-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)benzo[h]quinazoline
CID 147629543
7-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 142487804
2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran
CID 58037141
21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 123660070
2-chrysen-6-yl-8-(6-chrysen-6-ylnaphthalen-2-yl)dibenzofuran;2-chrysen-6-yl-8-(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran;2-(6-fluoranthen-3-ylnaphthalen-2-yl)-8-naphthalen-2-yldibenzofuran;2-(7-fluoranthen-3-ylnaphthalen-2-yl)-8-naphthalen-2-yldibenzofuran
CID 159150176
10-(8-naphthalen-1-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 164741566
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran?
The IUPAC name of 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran (CID 164741765) is 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran.
What is the SMILES notation for 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran?
The canonical SMILES for 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran is c1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4oc5ccc(-c6ccc7c(c6)c6ccccc6c6ccc8sc9ccccc9c8c67)cc5c4c3)cc21.
What is the InChIKey of 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran?
The InChIKey is QZUVXTJTFUMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30OS/c1-2-10-35-31(9-1)17-21-40-36-11-3-5-13-38(36)44(30-46(35)40)34-20-25-50-48(29-34)47-28-33(19-24-49(47)55-50)32-18-22-42-45(27-32)39-14-6-4-12-37(39)41-23-26-52-54(53(41)42)43-15-7-8-16-51(43)56-52/h1-30H.
What are the key properties of 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran?
2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran has a molecular weight of 726.90 g/mol, XLogP of 16.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran is sourced from PubChem (CID 164741765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).