4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene

C53H46S — CID 88557536

IUPAC4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc2c3c(c1)c1ccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)cc1c1cc(C(C)(C)C)cc(c13)C2(C)C
InChIInChI=1S/C53H46S/c1-51(2,3)36-27-43-39-23-22-34(26-42(39)44-28-37(52(4,5)6)30-46-49(44)48(43)45(29-36)53(46,7)8)32-15-11-14-31(24-32)33-16-12-17-35(25-33)38-19-13-20-41-40-18-9-10-21-47(40)54-50(38)41/h9-30H,1-8H3
InChIKeyQVPXCJRTJPKJJG-UHFFFAOYSA-N
MW715.02 g/mol
LogP15.75
Rot. Bonds3

About 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene

4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene (PubChem CID 88557536) has the molecular formula C53H46S and a molecular weight of 715.02 g/mol. Its IUPAC name is 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene
PubChem CID88557536
Molecular FormulaC53H46S
Molecular Weight715.02 g/mol
Exact Mass714.33
IUPAC Name4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc2c3c(c1)c1ccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)cc1c1cc(C(C)(C)C)cc(c13)C2(C)C
InChIInChI=1S/C53H46S/c1-51(2,3)36-27-43-39-23-22-34(26-42(39)44-28-37(52(4,5)6)30-46-49(44)48(43)45(29-36)53(46,7)8)32-15-11-14-31(24-32)33-16-12-17-35(25-33)38-19-13-20-41-40-18-9-10-21-47(40)54-50(38)41/h9-30H,1-8H3
InChIKeyQVPXCJRTJPKJJG-UHFFFAOYSA-N
XLogP15.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.02
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene with MolForge

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Related Compounds

4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
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4-[3-(16,16-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]dibenzothiophene;16,16-dimethyl-20-[3-[3-(3-phenylphenyl)phenyl]phenyl]hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;16,16-dimethyl-20-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
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CID 129063281
10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
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CID 159617411
CID 159617411
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
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2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
4-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yldibenzothiophene
CID 87946143
6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene
CID 126608487
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene
CID 122413304

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene?
The IUPAC name of 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene (CID 88557536) is 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene is CC(C)(C)c1cc2c3c(c1)c1ccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)cc1c1cc(C(C)(C)C)cc(c13)C2(C)C.
What is the InChIKey of 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene?
The InChIKey is QVPXCJRTJPKJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46S/c1-51(2,3)36-27-43-39-23-22-34(26-42(39)44-28-37(52(4,5)6)30-46-49(44)48(43)45(29-36)53(46,7)8)32-15-11-14-31(24-32)33-16-12-17-35(25-33)38-19-13-20-41-40-18-9-10-21-47(40)54-50(38)41/h9-30H,1-8H3.
What are the key properties of 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene?
4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene has a molecular weight of 715.02 g/mol, XLogP of 15.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 88557536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).