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

C66H77NOS — CID 15530059

IUPAC1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c2SN=O)cc(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C66H77NOS/c1-38(2)52-22-17-23-53(39(3)4)62(52)48-32-46(33-49(36-48)63-54(40(5)6)24-18-25-55(63)41(7)8)60-30-21-31-61(66(60)69-67-68)47-34-50(64-56(42(9)10)26-19-27-57(64)43(11)12)37-51(35-47)65-58(44(13)14)28-20-29-59(65)45(15)16/h17-45H,1-16H3
InChIKeyAXNREVUBNKPXOZ-UHFFFAOYSA-N
MW932.41 g/mol
LogP21.45
Rot. Bonds16

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

1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene (PubChem CID 15530059) has the molecular formula C66H77NOS and a molecular weight of 932.41 g/mol. Its IUPAC name is 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene.

Molecular Properties

Compound Name1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene
PubChem CID15530059
Molecular FormulaC66H77NOS
Molecular Weight932.41 g/mol
Exact Mass931.57
IUPAC Name1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c2SN=O)cc(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C66H77NOS/c1-38(2)52-22-17-23-53(39(3)4)62(52)48-32-46(33-49(36-48)63-54(40(5)6)24-18-25-55(63)41(7)8)60-30-21-31-61(66(60)69-67-68)47-34-50(64-56(42(9)10)26-19-27-57(64)43(11)12)37-51(35-47)65-58(44(13)14)28-20-29-59(65)45(15)16/h17-45H,1-16H3
InChIKeyAXNREVUBNKPXOZ-UHFFFAOYSA-N
XLogP21.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.41
LogP ≤ 521.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]-2-nitrososulfanylbenzene?
The IUPAC name of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene (CID 15530059) is 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene.
What is the SMILES notation for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene?
The canonical SMILES for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene is CC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c2SN=O)cc(-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene?
The InChIKey is AXNREVUBNKPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77NOS/c1-38(2)52-22-17-23-53(39(3)4)62(52)48-32-46(33-49(36-48)63-54(40(5)6)24-18-25-55(63)41(7)8)60-30-21-31-61(66(60)69-67-68)47-34-50(64-56(42(9)10)26-19-27-57(64)43(11)12)37-51(35-47)65-58(44(13)14)28-20-29-59(65)45(15)16/h17-45H,1-16H3.
What are the key properties of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene?
1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene has a molecular weight of 932.41 g/mol, XLogP of 21.45, 16 rotatable bonds, 0 hydrogen bond donors, and 3 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]-2-nitrososulfanylbenzene is sourced from PubChem (CID 15530059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).