11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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

C70H45BN4 — CID 169287307

IUPAC11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6cnc7c8ccccc8c8ccccc8c7n6)cc3c54)cc2)cc1
InChIInChI=1S/C70H45BN4/c1-5-17-46(18-6-1)50-29-35-55(36-30-50)74-64-39-33-52(48-21-9-3-10-22-48)41-61(64)71-62-42-53(49-23-11-4-12-24-49)34-40-65(62)75(56-37-31-51(32-38-56)47-19-7-2-8-20-47)67-44-54(43-66(74)68(67)71)63-45-72-69-59-27-15-13-25-57(59)58-26-14-16-28-60(58)70(69)73-63/h1-45H
InChIKeyQTOGRNCUMXCIOB-UHFFFAOYSA-N
MW952.97 g/mol
LogP16.35
Rot. Bonds7

About 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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

11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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 (PubChem CID 169287307) has the molecular formula C70H45BN4 and a molecular weight of 952.97 g/mol. Its IUPAC name is 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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.

Molecular Properties

Compound Name11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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
PubChem CID169287307
Molecular FormulaC70H45BN4
Molecular Weight952.97 g/mol
Exact Mass952.37
IUPAC Name11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6cnc7c8ccccc8c8ccccc8c7n6)cc3c54)cc2)cc1
InChIInChI=1S/C70H45BN4/c1-5-17-46(18-6-1)50-29-35-55(36-30-50)74-64-39-33-52(48-21-9-3-10-22-48)41-61(64)71-62-42-53(49-23-11-4-12-24-49)34-40-65(62)75(56-37-31-51(32-38-56)47-19-7-2-8-20-47)67-44-54(43-66(74)68(67)71)63-45-72-69-59-27-15-13-25-57(59)58-26-14-16-28-60(58)70(69)73-63/h1-45H
InChIKeyQTOGRNCUMXCIOB-UHFFFAOYSA-N
XLogP16.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.97
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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 with MolForge

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Related Compounds

4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-pyrimidin-2-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(20),16,18-nonaene
CID 164941406
8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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(20),16,18-nonaene
CID 164941334
[4-[11-carbazol-9-yl-4,17-diphenyl-14-(4-triphenylsilylphenyl)-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-8-yl]phenyl]-triphenylsilane
CID 168784184
11-chloro-4,18-diphenyl-8,14-di(triphenylen-2-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(20),16,18-nonaene
CID 168843350
[4-(11-carbazol-9-yl-4,14-diphenyl-18-triphenylsilyl-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-nonaen-8-yl)phenyl]-triphenylsilane
CID 168784162
3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063888
3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063744
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 167381304
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-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 167381179
3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063891
3-[3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064106
11-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4,18-diphenyl-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 168800430

Frequently Asked Questions

What is the IUPAC name of 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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?
The IUPAC name of 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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 169287307) is 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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.
What is the SMILES notation for 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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?
The canonical SMILES for 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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 is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6cnc7c8ccccc8c8ccccc8c7n6)cc3c54)cc2)cc1.
What is the InChIKey of 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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?
The InChIKey is QTOGRNCUMXCIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45BN4/c1-5-17-46(18-6-1)50-29-35-55(36-30-50)74-64-39-33-52(48-21-9-3-10-22-48)41-61(64)71-62-42-53(49-23-11-4-12-24-49)34-40-65(62)75(56-37-31-51(32-38-56)47-19-7-2-8-20-47)67-44-54(43-66(74)68(67)71)63-45-72-69-59-27-15-13-25-57(59)58-26-14-16-28-60(58)70(69)73-63/h1-45H.
What are the key properties of 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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?
11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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 has a molecular weight of 952.97 g/mol, XLogP of 16.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-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 is sourced from PubChem (CID 169287307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).