5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C30H35BO2 — CID 140841633

IUPAC5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCCCCCCCCCCCCc1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3
InChIInChI=1S/C30H35BO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-20-21-25-29(22-23)33-28-19-14-18-27-30(28)31(25)24-16-12-13-17-26(24)32-27/h12-14,16-22H,2-11,15H2,1H3
InChIKeyHPUBHRYPWHCYJH-UHFFFAOYSA-N
MW438.42 g/mol
LogP6.88
Rot. Bonds11

About 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 140841633) has the molecular formula C30H35BO2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID140841633
Molecular FormulaC30H35BO2
Molecular Weight438.42 g/mol
Exact Mass438.27
IUPAC Name5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCCCCCCCCCCCCc1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3
InChIInChI=1S/C30H35BO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-20-21-25-29(22-23)33-28-19-14-18-27-30(28)31(25)24-16-12-13-17-26(24)32-27/h12-14,16-22H,2-11,15H2,1H3
InChIKeyHPUBHRYPWHCYJH-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
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 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

5-(fluoromethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142356948
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
15,21,34,40-tetraoxa-1,8-diboradodecacyclo[33.11.1.18,16.02,33.04,31.05,24.07,22.09,14.025,30.039,47.041,46.020,48]octatetraconta-2,4(31),5(24),6,9,11,13,16(48),17,19,22,25,27,29,32,35,37,39(47),41,43,45-henicosaene
CID 163600855
22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
CID 169037978
1,3-di(tetradecyl)benzene
CID 91053224
6-decylthieno[3,4-b][1,4]benzodioxine
CID 132936936
2-dodecyl-9H-carbazole
CID 21248548
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
4-pentyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164970250
N-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-N-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
CID 156761547
8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene
CID 159581069

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 140841633) is 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CCCCCCCCCCCCc1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3.
What is the InChIKey of 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is HPUBHRYPWHCYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-20-21-25-29(22-23)33-28-19-14-18-27-30(28)31(25)24-16-12-13-17-26(24)32-27/h12-14,16-22H,2-11,15H2,1H3.
What are the key properties of 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 438.42 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 140841633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).