8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol

C39H39B2NO — CID 174110299

IUPAC8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol
SMILESCc1ccc(B2c3ccccc3N3c4ccccc4B(c4ccc(CCCCCCCCO)cc4)c4cccc2c43)cc1
InChIInChI=1S/C39H39B2NO/c1-29-20-24-31(25-21-29)40-33-14-7-9-18-37(33)42-38-19-10-8-15-34(38)41(36-17-12-16-35(40)39(36)42)32-26-22-30(23-27-32)13-6-4-2-3-5-11-28-43/h7-10,12,14-27,43H,2-6,11,13,28H2,1H3
InChIKeyPFTYSFNYKCPXDC-UHFFFAOYSA-N
MW559.37 g/mol
LogP5.00
Rot. Bonds10

About 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol

8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol (PubChem CID 174110299) has the molecular formula C39H39B2NO and a molecular weight of 559.37 g/mol. Its IUPAC name is 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol.

Molecular Properties

Compound Name8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol
PubChem CID174110299
Molecular FormulaC39H39B2NO
Molecular Weight559.37 g/mol
Exact Mass559.32
IUPAC Name8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol
SMILESCc1ccc(B2c3ccccc3N3c4ccccc4B(c4ccc(CCCCCCCCO)cc4)c4cccc2c43)cc1
InChIInChI=1S/C39H39B2NO/c1-29-20-24-31(25-21-29)40-33-14-7-9-18-37(33)42-38-19-10-8-15-34(38)41(36-17-12-16-35(40)39(36)42)32-26-22-30(23-27-32)13-6-4-2-3-5-11-28-43/h7-10,12,14-27,43H,2-6,11,13,28H2,1H3
InChIKeyPFTYSFNYKCPXDC-UHFFFAOYSA-N
XLogP5.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol with MolForge

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Related Compounds

4-(4-methylphenyl)butan-1-ol;toluene
CID 70134596
9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid
CID 171428696
6-[4-(N-[4-(6-hydroxyhexyl)phenyl]-4-methylanilino)phenyl]hexan-1-ol
CID 20580260
8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 169018568
4-(4-phenylphenyl)butan-1-ol
CID 11970468
4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]butan-1-ol
CID 67358855
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
1-hexyl-4-methylbenzene;toluene
CID 173071388
2-[5-(4-methylphenyl)pentoxy]ethanol
CID 57171652
5-[4-(3-methylphenoxy)phenyl]pentan-1-ol
CID 139655740
11-methyl-18,23,29-tris(4-methylphenyl)-1,4-diaza-7,18,23,29-tetraboraundecacyclo[22.11.1.02,22.03,19.04,34.05,17.06,14.07,33.08,13.028,36.030,35]hexatriaconta-2(22),3(19),5(17),6(14),8(13),9,11,15,20,24(36),25,27,30(35),31,33-pentadecaene
CID 174026174

Frequently Asked Questions

What is the IUPAC name of 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol?
The IUPAC name of 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol (CID 174110299) is 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol.
What is the SMILES notation for 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol?
The canonical SMILES for 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol is Cc1ccc(B2c3ccccc3N3c4ccccc4B(c4ccc(CCCCCCCCO)cc4)c4cccc2c43)cc1.
What is the InChIKey of 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol?
The InChIKey is PFTYSFNYKCPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39B2NO/c1-29-20-24-31(25-21-29)40-33-14-7-9-18-37(33)42-38-19-10-8-15-34(38)41(36-17-12-16-35(40)39(36)42)32-26-22-30(23-27-32)13-6-4-2-3-5-11-28-43/h7-10,12,14-27,43H,2-6,11,13,28H2,1H3.
What are the key properties of 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol?
8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol has a molecular weight of 559.37 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol is sourced from PubChem (CID 174110299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).