10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine

C84H97NO — CID 145332600

IUPAC10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine
SMILESCCCCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)CCCC)ccc1N2c1cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C84H97NO/c1-19-21-43-83(15,16)72-39-41-75-77(54-72)86-78-55-73(84(17,18)44-22-20-2)40-42-76(78)85(75)74-52-66(64-47-60(56-23-31-68(32-24-56)79(3,4)5)45-61(48-64)57-25-33-69(34-26-57)80(6,7)8)51-67(53-74)65-49-62(58-27-35-70(36-28-58)81(9,10)11)46-63(50-65)59-29-37-71(38-30-59)82(12,13)14/h23-42,45-55H,19-22,43-44H2,1-18H3
InChIKeyNXENYWCVXZRZFA-UHFFFAOYSA-N
MW1136.71 g/mol
LogP25.39
Rot. Bonds15

About 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine

10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine (PubChem CID 145332600) has the molecular formula C84H97NO and a molecular weight of 1136.71 g/mol. Its IUPAC name is 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine
PubChem CID145332600
Molecular FormulaC84H97NO
Molecular Weight1136.71 g/mol
Exact Mass1135.76
IUPAC Name10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine
SMILESCCCCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)CCCC)ccc1N2c1cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C84H97NO/c1-19-21-43-83(15,16)72-39-41-75-77(54-72)86-78-55-73(84(17,18)44-22-20-2)40-42-76(78)85(75)74-52-66(64-47-60(56-23-31-68(32-24-56)79(3,4)5)45-61(48-64)57-25-33-69(34-26-57)80(6,7)8)51-67(53-74)65-49-62(58-27-35-70(36-28-58)81(9,10)11)46-63(50-65)59-29-37-71(38-30-59)82(12,13)14/h23-42,45-55H,19-22,43-44H2,1-18H3
InChIKeyNXENYWCVXZRZFA-UHFFFAOYSA-N
XLogP25.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.71
LogP ≤ 525.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine?
The IUPAC name of 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine (CID 145332600) is 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine.
What is the SMILES notation for 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine?
The canonical SMILES for 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine is CCCCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)CCCC)ccc1N2c1cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.
What is the InChIKey of 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine?
The InChIKey is NXENYWCVXZRZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H97NO/c1-19-21-43-83(15,16)72-39-41-75-77(54-72)86-78-55-73(84(17,18)44-22-20-2)40-42-76(78)85(75)74-52-66(64-47-60(56-23-31-68(32-24-56)79(3,4)5)45-61(48-64)57-25-33-69(34-26-57)80(6,7)8)51-67(53-74)65-49-62(58-27-35-70(36-28-58)81(9,10)11)46-63(50-65)59-29-37-71(38-30-59)82(12,13)14/h23-42,45-55H,19-22,43-44H2,1-18H3.
What are the key properties of 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine?
10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine has a molecular weight of 1136.71 g/mol, XLogP of 25.39, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine is sourced from PubChem (CID 145332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).