5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one

C29H17BN2O2 — CID 172537375

IUPAC5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one
SMILESO=c1c2c(-c3ccccc3)cccc2n2n1B1c3ccc4ccccc4c3Oc3cccc-2c31
InChIInChI=1S/C29H17BN2O2/c33-29-26-20(18-8-2-1-3-9-18)12-6-13-23(26)31-24-14-7-15-25-27(24)30(32(29)31)22-17-16-19-10-4-5-11-21(19)28(22)34-25/h1-17H
InChIKeyCMGNIIJVSJCVRV-UHFFFAOYSA-N
MW436.28 g/mol
LogP4.69
Rot. Bonds1

About 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one

5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one (PubChem CID 172537375) has the molecular formula C29H17BN2O2 and a molecular weight of 436.28 g/mol. Its IUPAC name is 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one.

Molecular Properties

Compound Name5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one
PubChem CID172537375
Molecular FormulaC29H17BN2O2
Molecular Weight436.28 g/mol
Exact Mass436.14
IUPAC Name5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one
SMILESO=c1c2c(-c3ccccc3)cccc2n2n1B1c3ccc4ccccc4c3Oc3cccc-2c31
InChIInChI=1S/C29H17BN2O2/c33-29-26-20(18-8-2-1-3-9-18)12-6-13-23(26)31-24-14-7-15-25-27(24)30(32(29)31)22-17-16-19-10-4-5-11-21(19)28(22)34-25/h1-17H
InChIKeyCMGNIIJVSJCVRV-UHFFFAOYSA-N
XLogP4.69
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one with MolForge

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Related Compounds

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CID 167514272
6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 176590456
7-phenylisoquinolino[2,1-a]quinazolin-6-one
CID 90245172
6-(4-benzo[c]carbazol-7-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795181
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 168798366
9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole
CID 177104398
N-[4-[4-[2-(1-naphthalen-1-yl-5-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 155038392
4-phenyl-N-[4-[5-(1-phenylbenzo[c]carbazol-7-yl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 177100999
N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]-N-(2-phenylphenyl)naphthalen-1-amine
CID 146360107
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511374
14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaene
CID 171757612
2-[1-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)naphthalen-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 175690416

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one?
The IUPAC name of 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one (CID 172537375) is 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one.
What is the SMILES notation for 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one?
The canonical SMILES for 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one is O=c1c2c(-c3ccccc3)cccc2n2n1B1c3ccc4ccccc4c3Oc3cccc-2c31.
What is the InChIKey of 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one?
The InChIKey is CMGNIIJVSJCVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BN2O2/c33-29-26-20(18-8-2-1-3-9-18)12-6-13-23(26)31-24-14-7-15-25-27(24)30(32(29)31)22-17-16-19-10-4-5-11-21(19)28(22)34-25/h1-17H.
What are the key properties of 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one?
5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one has a molecular weight of 436.28 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one is sourced from PubChem (CID 172537375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).