1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine

C56H50N2O2S2 — CID 143482087

IUPAC1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine
SMILESCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4N=c4cc6c(cc4O5)=Nc4c(cccc4Sc4ccc(-c5ccc(C7CCC(C)CC7)cc5)cc4)O6)cc3)cc2)CC1
InChIInChI=1S/C56H50N2O2S2/c1-35-9-13-37(14-10-35)39-17-21-41(22-18-39)43-25-29-45(30-26-43)61-53-7-3-5-49-55(53)57-47-33-52-48(34-51(47)59-49)58-56-50(60-52)6-4-8-54(56)62-46-31-27-44(28-32-46)42-23-19-40(20-24-42)38-15-11-36(2)12-16-38/h3-8,17-38H,9-16H2,1-2H3
InChIKeyULCAUSSRDZWYQU-UHFFFAOYSA-N
MW847.16 g/mol
LogP16.02
Rot. Bonds8

About 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine

1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine (PubChem CID 143482087) has the molecular formula C56H50N2O2S2 and a molecular weight of 847.16 g/mol. Its IUPAC name is 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine.

Molecular Properties

Compound Name1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine
PubChem CID143482087
Molecular FormulaC56H50N2O2S2
Molecular Weight847.16 g/mol
Exact Mass846.33
IUPAC Name1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine
SMILESCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4N=c4cc6c(cc4O5)=Nc4c(cccc4Sc4ccc(-c5ccc(C7CCC(C)CC7)cc5)cc4)O6)cc3)cc2)CC1
InChIInChI=1S/C56H50N2O2S2/c1-35-9-13-37(14-10-35)39-17-21-41(22-18-39)43-25-29-45(30-26-43)61-53-7-3-5-49-55(53)57-47-33-52-48(34-51(47)59-49)58-56-50(60-52)6-4-8-54(56)62-46-31-27-44(28-32-46)42-23-19-40(20-24-42)38-15-11-36(2)12-16-38/h3-8,17-38H,9-16H2,1-2H3
InChIKeyULCAUSSRDZWYQU-UHFFFAOYSA-N
XLogP16.02
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine?
The IUPAC name of 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine (CID 143482087) is 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine.
What is the SMILES notation for 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine?
The canonical SMILES for 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine is CC1CCC(c2ccc(-c3ccc(Sc4cccc5c4N=c4cc6c(cc4O5)=Nc4c(cccc4Sc4ccc(-c5ccc(C7CCC(C)CC7)cc5)cc4)O6)cc3)cc2)CC1.
What is the InChIKey of 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine?
The InChIKey is ULCAUSSRDZWYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N2O2S2/c1-35-9-13-37(14-10-35)39-17-21-41(22-18-39)43-25-29-45(30-26-43)61-53-7-3-5-49-55(53)57-47-33-52-48(34-51(47)59-49)58-56-50(60-52)6-4-8-54(56)62-46-31-27-44(28-32-46)42-23-19-40(20-24-42)38-15-11-36(2)12-16-38/h3-8,17-38H,9-16H2,1-2H3.
What are the key properties of 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine?
1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine has a molecular weight of 847.16 g/mol, XLogP of 16.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine is sourced from PubChem (CID 143482087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).