8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C68H45BN2 — CID 169282185

IUPAC8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(N2c3cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)ccc3B3c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C68H45BN2/c1-5-22-46(23-6-1)67(56-34-17-13-30-52(56)53-31-14-18-35-57(53)67)48-40-42-60-64(44-48)70(50-26-9-3-10-27-50)62-38-21-39-63-66(62)69(60)61-43-41-49(45-65(61)71(63)51-28-11-4-12-29-51)68(47-24-7-2-8-25-47)58-36-19-15-32-54(58)55-33-16-20-37-59(55)68/h1-45H
InChIKeyKCCRJFBYKNBAGB-UHFFFAOYSA-N
MW900.93 g/mol
LogP14.50
Rot. Bonds6

About 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 169282185) has the molecular formula C68H45BN2 and a molecular weight of 900.93 g/mol. Its IUPAC name is 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID169282185
Molecular FormulaC68H45BN2
Molecular Weight900.93 g/mol
Exact Mass900.37
IUPAC Name8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(N2c3cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)ccc3B3c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C68H45BN2/c1-5-22-46(23-6-1)67(56-34-17-13-30-52(56)53-31-14-18-35-57(53)67)48-40-42-60-64(44-48)70(50-26-9-3-10-27-50)62-38-21-39-63-66(62)69(60)61-43-41-49(45-65(61)71(63)51-28-11-4-12-29-51)68(47-24-7-2-8-25-47)58-36-19-15-32-54(58)55-33-16-20-37-59(55)68/h1-45H
InChIKeyKCCRJFBYKNBAGB-UHFFFAOYSA-N
XLogP14.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.93
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169282242
5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-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 164715242
14-(9,9-diphenylfluoren-2-yl)-11-methyl-N,N,8-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 171764834
5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164715465
8,14-bis(2,4-diphenylphenyl)-11-(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169282243
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
8-(9,9-dimethylfluoren-1-yl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 149368302
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
10-phenyl-2-(9-phenylthioxanthen-9-yl)spiro[acridine-9,9'-fluorene]
CID 140899042
CID 171720691
CID 171720691
8-phenyl-14-spiro[cyclopentane-1,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720742

Frequently Asked Questions

What is the IUPAC name of 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 169282185) is 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(N2c3cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)ccc3B3c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4N(c4ccccc4)c4cccc2c43)cc1.
What is the InChIKey of 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is KCCRJFBYKNBAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45BN2/c1-5-22-46(23-6-1)67(56-34-17-13-30-52(56)53-31-14-18-35-57(53)67)48-40-42-60-64(44-48)70(50-26-9-3-10-27-50)62-38-21-39-63-66(62)69(60)61-43-41-49(45-65(61)71(63)51-28-11-4-12-29-51)68(47-24-7-2-8-25-47)58-36-19-15-32-54(58)55-33-16-20-37-59(55)68/h1-45H.
What are the key properties of 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 900.93 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-diphenyl-5,17-bis(9-phenylfluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 169282185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).