1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]

C76H52N4Si — CID 58249979

IUPAC1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]
SMILESc1ccc(-c2cccc(N3c4c(c5ccccc5c5ccccc45)N(c4cccc(-c5ccccc5)c4)[Si]34N(c3cccc(-c5ccccc5)c3)c3c(c5ccccc5c5ccccc35)N4c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C76H52N4Si/c1-5-25-53(26-6-1)57-33-21-37-61(49-57)77-73-69-45-17-13-41-65(69)66-42-14-18-46-70(66)74(73)78(62-38-22-34-58(50-62)54-27-7-2-8-28-54)81(77)79(63-39-23-35-59(51-63)55-29-9-3-10-30-55)75-71-47-19-15-43-67(71)68-44-16-20-48-72(68)76(75)80(81)64-40-24-36-60(52-64)56-31-11-4-12-32-56/h1-52H
InChIKeyHBTDOWPGEVQCPC-UHFFFAOYSA-N
MW1049.37 g/mol
LogP20.68
Rot. Bonds8

About 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]

1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole] (PubChem CID 58249979) has the molecular formula C76H52N4Si and a molecular weight of 1049.37 g/mol. Its IUPAC name is 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole].

Molecular Properties

Compound Name1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]
PubChem CID58249979
Molecular FormulaC76H52N4Si
Molecular Weight1049.37 g/mol
Exact Mass1048.40
IUPAC Name1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]
SMILESc1ccc(-c2cccc(N3c4c(c5ccccc5c5ccccc45)N(c4cccc(-c5ccccc5)c4)[Si]34N(c3cccc(-c5ccccc5)c3)c3c(c5ccccc5c5ccccc35)N4c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C76H52N4Si/c1-5-25-53(26-6-1)57-33-21-37-61(49-57)77-73-69-45-17-13-41-65(69)66-42-14-18-46-70(66)74(73)78(62-38-22-34-58(50-62)54-27-7-2-8-28-54)81(77)79(63-39-23-35-59(51-63)55-29-9-3-10-30-55)75-71-47-19-15-43-67(71)68-44-16-20-48-72(68)76(75)80(81)64-40-24-36-60(52-64)56-31-11-4-12-32-56/h1-52H
InChIKeyHBTDOWPGEVQCPC-UHFFFAOYSA-N
XLogP20.68
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.37
LogP ≤ 520.68
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'}

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Related Compounds

1,1',3,3'-tetrakis(4-methylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole];1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole];1,1',3,3'-tetrakis(4-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole];1,1',3,3'-tetranaphthalen-1-yl-2,2'-spirobi[1,3,2-benzodiazasilole]
CID 161337132
2,2,4,5-tetramethyl-1,3-bis(3-phenylphenyl)-1,3,2-diazasilole
CID 58249953
9-[3-(7-phenyltriphenylen-2-yl)phenyl]carbazole
CID 174278174
9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041263
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
CID 165386024
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
19-[3-[3-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)phenyl]phenyl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 88951349
3,6-diphenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole;3-phenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole
CID 160984322
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
9-(3-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138747357
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257

Frequently Asked Questions

What is the IUPAC name of 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]?
The IUPAC name of 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole] (CID 58249979) is 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole].
What is the SMILES notation for 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]?
The canonical SMILES for 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole] is c1ccc(-c2cccc(N3c4c(c5ccccc5c5ccccc45)N(c4cccc(-c5ccccc5)c4)[Si]34N(c3cccc(-c5ccccc5)c3)c3c(c5ccccc5c5ccccc35)N4c3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]?
The InChIKey is HBTDOWPGEVQCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N4Si/c1-5-25-53(26-6-1)57-33-21-37-61(49-57)77-73-69-45-17-13-41-65(69)66-42-14-18-46-70(66)74(73)78(62-38-22-34-58(50-62)54-27-7-2-8-28-54)81(77)79(63-39-23-35-59(51-63)55-29-9-3-10-30-55)75-71-47-19-15-43-67(71)68-44-16-20-48-72(68)76(75)80(81)64-40-24-36-60(52-64)56-31-11-4-12-32-56/h1-52H.
What are the key properties of 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole]?
1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole] has a molecular weight of 1049.37 g/mol, XLogP of 20.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1',3,3'-tetrakis(3-phenylphenyl)-2,2'-spirobi[phenanthro[9,10-d][1,3,2]diazasilole] is sourced from PubChem (CID 58249979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).