6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene

C42H41BN2O2 — CID 176602067

IUPAC6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene
SMILESCC1(C)CCCc2c(-c3ccccc3)cc3c(c21)Oc1ncnc2c1B3c1cc(-c3ccccc3)c3c(c1O2)C(C)(C)CCC3(C)C
InChIInChI=1S/C42H41BN2O2/c1-40(2)19-13-18-27-28(25-14-9-7-10-15-25)22-30-36(33(27)40)46-38-35-39(45-24-44-38)47-37-31(43(30)35)23-29(26-16-11-8-12-17-26)32-34(37)42(5,6)21-20-41(32,3)4/h7-12,14-17,22-24H,13,18-21H2,1-6H3
InChIKeyNVJXHYBDHCXHQS-UHFFFAOYSA-N
MW616.61 g/mol
LogP8.50
Rot. Bonds2

About 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene

6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene (PubChem CID 176602067) has the molecular formula C42H41BN2O2 and a molecular weight of 616.61 g/mol. Its IUPAC name is 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene.

Molecular Properties

Compound Name6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene
PubChem CID176602067
Molecular FormulaC42H41BN2O2
Molecular Weight616.61 g/mol
Exact Mass616.33
IUPAC Name6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene
SMILESCC1(C)CCCc2c(-c3ccccc3)cc3c(c21)Oc1ncnc2c1B3c1cc(-c3ccccc3)c3c(c1O2)C(C)(C)CCC3(C)C
InChIInChI=1S/C42H41BN2O2/c1-40(2)19-13-18-27-28(25-14-9-7-10-15-25)22-30-36(33(27)40)46-38-35-39(45-24-44-38)47-37-31(43(30)35)23-29(26-16-11-8-12-17-26)32-34(37)42(5,6)21-20-41(32,3)4/h7-12,14-17,22-24H,13,18-21H2,1-6H3
InChIKeyNVJXHYBDHCXHQS-UHFFFAOYSA-N
XLogP8.50
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene with MolForge

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Related Compounds

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11-[4-(8-phenyl-9H-fluoren-1-yl)phenyl]-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-[4-(8-phenyl-9H-fluoren-1-yl)phenyl]-8,14-dioxa-10,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trioxa-4-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trioxa-4,6-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene?
The IUPAC name of 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene (CID 176602067) is 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene.
What is the SMILES notation for 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene?
The canonical SMILES for 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene is CC1(C)CCCc2c(-c3ccccc3)cc3c(c21)Oc1ncnc2c1B3c1cc(-c3ccccc3)c3c(c1O2)C(C)(C)CCC3(C)C.
What is the InChIKey of 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene?
The InChIKey is NVJXHYBDHCXHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41BN2O2/c1-40(2)19-13-18-27-28(25-14-9-7-10-15-25)22-30-36(33(27)40)46-38-35-39(45-24-44-38)47-37-31(43(30)35)23-29(26-16-11-8-12-17-26)32-34(37)42(5,6)21-20-41(32,3)4/h7-12,14-17,22-24H,13,18-21H2,1-6H3.
What are the key properties of 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene?
6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene has a molecular weight of 616.61 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene is sourced from PubChem (CID 176602067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).