8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C37H30O2S — CID 130265476

IUPAC8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCCC1(CC)c2ccccc2-c2c3ccccc3c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23
InChIInChI=1S/C37H30O2S/c1-3-37(4-2)32-19-11-10-17-30(32)35-29-16-9-8-15-28(29)34(31-18-12-20-33(37)36(31)35)25-21-23-27(24-22-25)40(38,39)26-13-6-5-7-14-26/h5-24H,3-4H2,1-2H3
InChIKeyCGXYJUHPYGKLFX-UHFFFAOYSA-N
MW538.71 g/mol
LogP9.58
Rot. Bonds5

About 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 130265476) has the molecular formula C37H30O2S and a molecular weight of 538.71 g/mol. Its IUPAC name is 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID130265476
Molecular FormulaC37H30O2S
Molecular Weight538.71 g/mol
Exact Mass538.20
IUPAC Name8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCCC1(CC)c2ccccc2-c2c3ccccc3c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23
InChIInChI=1S/C37H30O2S/c1-3-37(4-2)32-19-11-10-17-30(32)35-29-16-9-8-15-28(29)34(31-18-12-20-33(37)36(31)35)25-21-23-27(24-22-25)40(38,39)26-13-6-5-7-14-26/h5-24H,3-4H2,1-2H3
InChIKeyCGXYJUHPYGKLFX-UHFFFAOYSA-N
XLogP9.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

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CID 20822281
9-[10-[9,9-diethyl-7-[10-(4-ethylphenyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-10-(9,9-diethylfluoren-2-yl)anthracene
CID 20821974
9-(9,9-diethylfluoren-2-yl)-10-(4-methoxyphenyl)anthracene
CID 20822293
9-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-10-[10-(4-methoxyphenyl)anthracen-9-yl]anthracene
CID 20822214
9,9-diethyl-4-methylfluorene
CID 145474512
23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[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 123175409
14,14-dimethyl-8-naphthalen-2-ylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 140800333
6,15,24-tris(9,9-diethylfluoren-2-yl)-9,9,18,18,21,21-hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 102150204
8'-[4-(4-diphenylphosphorylphenyl)phenyl]-3-methylspiro[indene-1,14'-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene]
CID 130265459
8-(3-diphenylphosphorylphenyl)-14,14-dimethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 130264661
10-[10-[4-(benzenesulfonyl)phenyl]anthracen-9-yl]phenoxazine
CID 145009259
3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 130262611

Frequently Asked Questions

What is the IUPAC name of 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 130265476) is 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is CCC1(CC)c2ccccc2-c2c3ccccc3c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23.
What is the InChIKey of 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is CGXYJUHPYGKLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O2S/c1-3-37(4-2)32-19-11-10-17-30(32)35-29-16-9-8-15-28(29)34(31-18-12-20-33(37)36(31)35)25-21-23-27(24-22-25)40(38,39)26-13-6-5-7-14-26/h5-24H,3-4H2,1-2H3.
What are the key properties of 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 538.71 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(benzenesulfonyl)phenyl]-14,14-diethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 130265476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).