21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol

C22H13IO — CID 154716878

IUPAC21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol
SMILESC#CC1(O)c2ccccc2-c2c3c(c4ccccc4c21)I=CC=C3
InChIInChI=1S/C22H13IO/c1-2-22(24)18-12-6-5-10-16(18)19-17-11-7-13-23-21(17)15-9-4-3-8-14(15)20(19)22/h1,3-13,24H
InChIKeyYOHTXJDKOQMGSS-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.66
Rot. Bonds

About 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol

21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol (PubChem CID 154716878) has the molecular formula C22H13IO and a molecular weight of 420.25 g/mol. Its IUPAC name is 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol.

Molecular Properties

Compound Name21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol
PubChem CID154716878
Molecular FormulaC22H13IO
Molecular Weight420.25 g/mol
Exact Mass420.00
IUPAC Name21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol
SMILESC#CC1(O)c2ccccc2-c2c3c(c4ccccc4c21)I=CC=C3
InChIInChI=1S/C22H13IO/c1-2-22(24)18-12-6-5-10-16(18)19-17-11-7-13-23-21(17)15-9-4-3-8-14(15)20(19)22/h1,3-13,24H
InChIKeyYOHTXJDKOQMGSS-UHFFFAOYSA-N
XLogP4.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol with MolForge

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Related Compounds

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CID 10561550
9-[2-[10-[2-(9-hydroxyfluoren-9-yl)ethynyl]anthracen-9-yl]ethynyl]fluoren-9-ol
CID 5246971
12-ethynylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 154716875
spiro[fluorene-9,16'-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene]
CID 155624644
7-prop-1-ynylbenzo[c]fluoren-7-ol
CID 164808851
7λ3-ioda-9-azanidahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 163445758
9-(2-bromoethynyl)fluoren-9-ol
CID 10968066
7λ3-ioda-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 163445759
spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]
CID 171743028
9,9'-spirobi[fluorene]-4'-ylboronic acid
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CID 145144911

Frequently Asked Questions

What is the IUPAC name of 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol?
The IUPAC name of 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol (CID 154716878) is 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol.
What is the SMILES notation for 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol?
The canonical SMILES for 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol is C#CC1(O)c2ccccc2-c2c3c(c4ccccc4c21)I=CC=C3.
What is the InChIKey of 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol?
The InChIKey is YOHTXJDKOQMGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13IO/c1-2-22(24)18-12-6-5-10-16(18)19-17-11-7-13-23-21(17)15-9-4-3-8-14(15)20(19)22/h1,3-13,24H.
What are the key properties of 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol?
21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol has a molecular weight of 420.25 g/mol, XLogP of 4.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethynyl-9λ3-iodapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-ol is sourced from PubChem (CID 154716878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).