1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole

C66H78N2Sn — CID 177499080

IUPAC1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2c(C(C)C)cccc2C(C)C)cc(N2[Sn]N(c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C66H78N2.Sn/c1-39(2)53-23-19-24-54(40(3)4)63(53)47-33-48(64-55(41(5)6)25-20-26-56(64)42(7)8)36-51(35-47)67-61-31-17-18-32-62(61)68-52-37-49(65-57(43(9)10)27-21-28-58(65)44(11)12)34-50(38-52)66-59(45(13)14)29-22-30-60(66)46(15)16;/h17-46H,1-16H3;/q-2;+2
InChIKeyHUWCFLFNSPFDTJ-UHFFFAOYSA-N
MW1018.07 g/mol
LogP20.17
Rot. Bonds14

About 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole

1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole (PubChem CID 177499080) has the molecular formula C66H78N2Sn and a molecular weight of 1018.07 g/mol. Its IUPAC name is 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole.

Molecular Properties

Compound Name1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole
PubChem CID177499080
Molecular FormulaC66H78N2Sn
Molecular Weight1018.07 g/mol
Exact Mass1018.52
IUPAC Name1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2c(C(C)C)cccc2C(C)C)cc(N2[Sn]N(c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C66H78N2.Sn/c1-39(2)53-23-19-24-54(40(3)4)63(53)47-33-48(64-55(41(5)6)25-20-26-56(64)42(7)8)36-51(35-47)67-61-31-17-18-32-62(61)68-52-37-49(65-57(43(9)10)27-21-28-58(65)44(11)12)34-50(38-52)66-59(45(13)14)29-22-30-60(66)46(15)16;/h17-46H,1-16H3;/q-2;+2
InChIKeyHUWCFLFNSPFDTJ-UHFFFAOYSA-N
XLogP20.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.07
LogP ≤ 520.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole?
The IUPAC name of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole (CID 177499080) is 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole.
What is the SMILES notation for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole?
The canonical SMILES for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole is CC(C)c1cccc(C(C)C)c1-c1cc(-c2c(C(C)C)cccc2C(C)C)cc(N2[Sn]N(c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c3ccccc32)c1.
What is the InChIKey of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole?
The InChIKey is HUWCFLFNSPFDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N2.Sn/c1-39(2)53-23-19-24-54(40(3)4)63(53)47-33-48(64-55(41(5)6)25-20-26-56(64)42(7)8)36-51(35-47)67-61-31-17-18-32-62(61)68-52-37-49(65-57(43(9)10)27-21-28-58(65)44(11)12)34-50(38-52)66-59(45(13)14)29-22-30-60(66)46(15)16;/h17-46H,1-16H3;/q-2;+2.
What are the key properties of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole?
1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole has a molecular weight of 1018.07 g/mol, XLogP of 20.17, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole is sourced from PubChem (CID 177499080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).