2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline

C60H30B2N2O6 — CID 153491117

IUPAC2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline
SMILESc1ccc(-c2nc3c(ccc4cc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c(-c5ccccc5)nc43)cc2-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)cc1
InChIInChI=1S/C60H30B2N2O6/c1-3-11-31(12-4-1)57-37(35-27-47-55-48(28-35)68-44-20-8-16-40-52(44)61(55)51-39(65-40)15-7-19-43(51)67-47)25-33-23-24-34-26-38(58(32-13-5-2-6-14-32)64-60(34)59(33)63-57)36-29-49-56-50(30-36)70-46-22-10-18-42-54(46)62(56)53-41(66-42)17-9-21-45(53)69-49/h1-30H
InChIKeyAGIZZTHADMBWDX-UHFFFAOYSA-N
MW896.53 g/mol
LogP11.12
Rot. Bonds4

About 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline

2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline (PubChem CID 153491117) has the molecular formula C60H30B2N2O6 and a molecular weight of 896.53 g/mol. Its IUPAC name is 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline
PubChem CID153491117
Molecular FormulaC60H30B2N2O6
Molecular Weight896.53 g/mol
Exact Mass896.23
IUPAC Name2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline
SMILESc1ccc(-c2nc3c(ccc4cc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c(-c5ccccc5)nc43)cc2-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)cc1
InChIInChI=1S/C60H30B2N2O6/c1-3-11-31(12-4-1)57-37(35-27-47-55-48(28-35)68-44-20-8-16-40-52(44)61(55)51-39(65-40)15-7-19-43(51)67-47)25-33-23-24-34-26-38(58(32-13-5-2-6-14-32)64-60(34)59(33)63-57)36-29-49-56-50(30-36)70-46-22-10-18-42-54(46)62(56)53-41(66-42)17-9-21-45(53)69-49/h1-30H
InChIKeyAGIZZTHADMBWDX-UHFFFAOYSA-N
XLogP11.12
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.53
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline?
The IUPAC name of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline (CID 153491117) is 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline?
The canonical SMILES for 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline is c1ccc(-c2nc3c(ccc4cc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c(-c5ccccc5)nc43)cc2-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)cc1.
What is the InChIKey of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline?
The InChIKey is AGIZZTHADMBWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30B2N2O6/c1-3-11-31(12-4-1)57-37(35-27-47-55-48(28-35)68-44-20-8-16-40-52(44)61(55)51-39(65-40)15-7-19-43(51)67-47)25-33-23-24-34-26-38(58(32-13-5-2-6-14-32)64-60(34)59(33)63-57)36-29-49-56-50(30-36)70-46-22-10-18-42-54(46)62(56)53-41(66-42)17-9-21-45(53)69-49/h1-30H.
What are the key properties of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline?
2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline has a molecular weight of 896.53 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diphenyl-3,8-bis(8,14,22-trioxa-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-nonaen-5-yl)-1,10-phenanthroline is sourced from PubChem (CID 153491117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).