3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C20H13B — CID 142752542

IUPAC3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESb1cccc2c1-c1c3ccccc3cc3cccc(c13)C2
InChIInChI=1S/C20H13B/c1-2-9-17-13(5-1)11-14-6-3-7-15-12-16-8-4-10-21-20(16)19(17)18(14)15/h1-11H,12H2
InChIKeyGMKWPHLUDMASMV-UHFFFAOYSA-N
MW264.14 g/mol
LogP4.90
Rot. Bonds

About 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 142752542) has the molecular formula C20H13B and a molecular weight of 264.14 g/mol. Its IUPAC name is 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID142752542
Molecular FormulaC20H13B
Molecular Weight264.14 g/mol
Exact Mass264.11
IUPAC Name3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESb1cccc2c1-c1c3ccccc3cc3cccc(c13)C2
InChIInChI=1S/C20H13B/c1-2-9-17-13(5-1)11-14-6-3-7-15-12-16-8-4-10-21-20(16)19(17)18(14)15/h1-11H,12H2
InChIKeyGMKWPHLUDMASMV-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2,3-dihydro-1H-benzo[a]phenalene
CID 6427872
9-anthracen-9-ylanthracen-1-amine
CID 139789956
hexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 21087833
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
heptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(27),2(14),3,5(13),6,8,10,16(28),17,19,21,23,25-tridecaene
CID 159466514
16-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene
CID 20823194
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CID 161092336
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene
CID 159424706
anthracene;fluoranthene;9H-fluorene
CID 162240077
hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),13,15(20),16,18-nonaene
CID 155791380

Frequently Asked Questions

What is the IUPAC name of 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 142752542) is 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is b1cccc2c1-c1c3ccccc3cc3cccc(c13)C2.
What is the InChIKey of 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is GMKWPHLUDMASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13B/c1-2-9-17-13(5-1)11-14-6-3-7-15-12-16-8-4-10-21-20(16)19(17)18(14)15/h1-11H,12H2.
What are the key properties of 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 264.14 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 142752542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).