11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one

C35H22O — CID 101376199

IUPAC11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one
SMILESO=C1C2c3ccccc3C(c3ccccc3)c3ccc4c(c32)C12c1ccccc1C4c1ccccc12
InChIInChI=1S/C35H22O/c36-34-32-22-13-5-4-12-21(22)29(20-10-2-1-3-11-20)25-18-19-26-30-23-14-6-8-16-27(23)35(34,33(26)31(25)32)28-17-9-7-15-24(28)30/h1-19,29-30,32H
InChIKeyBUTQIEFSUKXMQI-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.04
Rot. Bonds1

About 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one

11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one (PubChem CID 101376199) has the molecular formula C35H22O and a molecular weight of 458.56 g/mol. Its IUPAC name is 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one.

Molecular Properties

Compound Name11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one
PubChem CID101376199
Molecular FormulaC35H22O
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one
SMILESO=C1C2c3ccccc3C(c3ccccc3)c3ccc4c(c32)C12c1ccccc1C4c1ccccc12
InChIInChI=1S/C35H22O/c36-34-32-22-13-5-4-12-21(22)29(20-10-2-1-3-11-20)25-18-19-26-30-23-14-6-8-16-27(23)35(34,33(26)31(25)32)28-17-9-7-15-24(28)30/h1-19,29-30,32H
InChIKeyBUTQIEFSUKXMQI-UHFFFAOYSA-N
XLogP7.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one?
The IUPAC name of 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one (CID 101376199) is 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one.
What is the SMILES notation for 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one?
The canonical SMILES for 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one is O=C1C2c3ccccc3C(c3ccccc3)c3ccc4c(c32)C12c1ccccc1C4c1ccccc12.
What is the InChIKey of 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one?
The InChIKey is BUTQIEFSUKXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22O/c36-34-32-22-13-5-4-12-21(22)29(20-10-2-1-3-11-20)25-18-19-26-30-23-14-6-8-16-27(23)35(34,33(26)31(25)32)28-17-9-7-15-24(28)30/h1-19,29-30,32H.
What are the key properties of 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one?
11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one has a molecular weight of 458.56 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one is sourced from PubChem (CID 101376199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).