2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene

C65H53BN6 — CID 155614061

IUPAC2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
SMILESCC(C)(C)c1ccc(N2B3c4c(cccc4-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4N3c3ccc(C(C)(C)C)cc3)-c3ccccc32)cc1
InChIInChI=1S/C65H53BN6/c1-64(2,3)46-30-34-48(35-31-46)71-58-27-16-14-22-50(58)52-24-17-25-53-55-41-45(29-39-59(55)72(66(71)60(52)53)49-36-32-47(33-37-49)65(4,5)6)44-28-38-57-54(40-44)51-23-13-15-26-56(51)70(57)63-68-61(42-18-9-7-10-19-42)67-62(69-63)43-20-11-8-12-21-43/h7-41H,1-6H3
InChIKeyQSISIGDPAYRKQR-UHFFFAOYSA-N
MW928.99 g/mol
LogP15.90
Rot. Bonds6

About 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene

2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene (PubChem CID 155614061) has the molecular formula C65H53BN6 and a molecular weight of 928.99 g/mol. Its IUPAC name is 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
PubChem CID155614061
Molecular FormulaC65H53BN6
Molecular Weight928.99 g/mol
Exact Mass928.44
IUPAC Name2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
SMILESCC(C)(C)c1ccc(N2B3c4c(cccc4-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4N3c3ccc(C(C)(C)C)cc3)-c3ccccc32)cc1
InChIInChI=1S/C65H53BN6/c1-64(2,3)46-30-34-48(35-31-46)71-58-27-16-14-22-50(58)52-24-17-25-53-55-41-45(29-39-59(55)72(66(71)60(52)53)49-36-32-47(33-37-49)65(4,5)6)44-28-38-57-54(40-44)51-23-13-15-26-56(51)70(57)63-68-61(42-18-9-7-10-19-42)67-62(69-63)43-20-11-8-12-21-43/h7-41H,1-6H3
InChIKeyQSISIGDPAYRKQR-UHFFFAOYSA-N
XLogP15.90
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.99
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene with MolForge

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Related Compounds

2,20-diphenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
CID 155614093
9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole
CID 118053607
9-[4-[2-(3-tert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-bis(2-phenylphenyl)carbazole
CID 167285139
4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-[4-(9-phenylcarbazol-3-yl)phenyl]-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-[4-(9-phenylcarbazol-3-yl)phenyl]-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 164840971
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 162483719
9-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 155636664
3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 146573156
6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 138554386
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylindolo[2,3-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-2-tritylindolo[2,3-b]carbazole
CID 162187881
9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole
CID 155636636
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(3-phenylcarbazol-9-yl)carbazole
CID 58556490

Frequently Asked Questions

What is the IUPAC name of 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene?
The IUPAC name of 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene (CID 155614061) is 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene?
The canonical SMILES for 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene is CC(C)(C)c1ccc(N2B3c4c(cccc4-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4N3c3ccc(C(C)(C)C)cc3)-c3ccccc32)cc1.
What is the InChIKey of 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene?
The InChIKey is QSISIGDPAYRKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53BN6/c1-64(2,3)46-30-34-48(35-31-46)71-58-27-16-14-22-50(58)52-24-17-25-53-55-41-45(29-39-59(55)72(66(71)60(52)53)49-36-32-47(33-37-49)65(4,5)6)44-28-38-57-54(40-44)51-23-13-15-26-56(51)70(57)63-68-61(42-18-9-7-10-19-42)67-62(69-63)43-20-11-8-12-21-43/h7-41H,1-6H3.
What are the key properties of 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene?
2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene has a molecular weight of 928.99 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 155614061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).