2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran

C68H38OS — CID 154595828

IUPAC2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
SMILESc1ccc2cc3c(cc2c1)c1ccccc1c1cc2sc4ccc(-c5c6ccccc6c(-c6c7ccccc7c(-c7ccc8oc9ccccc9c8c7)c7ccccc67)c6ccccc56)cc4c2cc31
InChIInChI=1S/C68H38OS/c1-2-16-40-34-55-54(33-39(40)15-1)43-17-3-4-18-44(43)57-38-64-60(37-56(55)57)59-36-42(30-32-63(59)70-64)66-48-22-7-11-26-52(48)68(53-27-12-8-23-49(53)66)67-50-24-9-5-20-46(50)65(47-21-6-10-25-51(47)67)41-29-31-62-58(35-41)45-19-13-14-28-61(45)69-62/h1-38H
InChIKeyVHQRBPUUSXVZDO-UHFFFAOYSA-N
MW903.12 g/mol
LogP20.18
Rot. Bonds3

About 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran

2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran (PubChem CID 154595828) has the molecular formula C68H38OS and a molecular weight of 903.12 g/mol. Its IUPAC name is 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
PubChem CID154595828
Molecular FormulaC68H38OS
Molecular Weight903.12 g/mol
Exact Mass902.26
IUPAC Name2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
SMILESc1ccc2cc3c(cc2c1)c1ccccc1c1cc2sc4ccc(-c5c6ccccc6c(-c6c7ccccc7c(-c7ccc8oc9ccccc9c8c7)c7ccccc67)c6ccccc56)cc4c2cc31
InChIInChI=1S/C68H38OS/c1-2-16-40-34-55-54(33-39(40)15-1)43-17-3-4-18-44(43)57-38-64-60(37-56(55)57)59-36-42(30-32-63(59)70-64)66-48-22-7-11-26-52(48)68(53-27-12-8-23-49(53)66)67-50-24-9-5-20-46(50)65(47-21-6-10-25-51(47)67)41-29-31-62-58(35-41)45-19-13-14-28-61(45)69-62/h1-38H
InChIKeyVHQRBPUUSXVZDO-UHFFFAOYSA-N
XLogP20.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.12
LogP ≤ 520.18
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 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
CID 118503667
2-[10-(9,22-dithiahexacyclo[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-undecaen-18-yl)anthracen-9-yl]dibenzofuran
CID 163780356
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
19-[10-(10-dibenzofuran-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154595920
18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190577
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
18-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 152818654
17,35-di(dibenzothiophen-2-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89416986
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
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

Frequently Asked Questions

What is the IUPAC name of 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran (CID 154595828) is 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran is c1ccc2cc3c(cc2c1)c1ccccc1c1cc2sc4ccc(-c5c6ccccc6c(-c6c7ccccc7c(-c7ccc8oc9ccccc9c8c7)c7ccccc67)c6ccccc56)cc4c2cc31.
What is the InChIKey of 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran?
The InChIKey is VHQRBPUUSXVZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38OS/c1-2-16-40-34-55-54(33-39(40)15-1)43-17-3-4-18-44(43)57-38-64-60(37-56(55)57)59-36-42(30-32-63(59)70-64)66-48-22-7-11-26-52(48)68(53-27-12-8-23-49(53)66)67-50-24-9-5-20-46(50)65(47-21-6-10-25-51(47)67)41-29-31-62-58(35-41)45-19-13-14-28-61(45)69-62/h1-38H.
What are the key properties of 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran?
2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran has a molecular weight of 903.12 g/mol, XLogP of 20.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 154595828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).