N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine

C64H40N2O2S2 — CID 138624946

IUPACN-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine
SMILESc1ccc(N(c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5)c5ccccc35)Oc3ccccc3O4)cc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C64H40N2O2S2/c1-3-15-43(16-4-1)65(47-35-37-51-49-19-9-13-25-57(49)69-59(51)39-47)45-31-27-41(28-32-45)61-53-21-7-8-22-54(53)62(64-63(61)67-55-23-11-12-24-56(55)68-64)42-29-33-46(34-30-42)66(44-17-5-2-6-18-44)48-36-38-52-50-20-10-14-26-58(50)70-60(52)40-48/h1-40H
InChIKeyWYXNPWGCTPYUIJ-UHFFFAOYSA-N
MW933.17 g/mol
LogP19.75
Rot. Bonds8

About N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine

N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine (PubChem CID 138624946) has the molecular formula C64H40N2O2S2 and a molecular weight of 933.17 g/mol. Its IUPAC name is N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine
PubChem CID138624946
Molecular FormulaC64H40N2O2S2
Molecular Weight933.17 g/mol
Exact Mass932.25
IUPAC NameN-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine
SMILESc1ccc(N(c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5)c5ccccc35)Oc3ccccc3O4)cc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C64H40N2O2S2/c1-3-15-43(16-4-1)65(47-35-37-51-49-19-9-13-25-57(49)69-59(51)39-47)45-31-27-41(28-32-45)61-53-21-7-8-22-54(53)62(64-63(61)67-55-23-11-12-24-56(55)68-64)42-29-33-46(34-30-42)66(44-17-5-2-6-18-44)48-36-38-52-50-20-10-14-26-58(50)70-60(52)40-48/h1-40H
InChIKeyWYXNPWGCTPYUIJ-UHFFFAOYSA-N
XLogP19.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.17
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine (CID 138624946) is N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine is c1ccc(N(c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5)c5ccccc35)Oc3ccccc3O4)cc2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is WYXNPWGCTPYUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O2S2/c1-3-15-43(16-4-1)65(47-35-37-51-49-19-9-13-25-57(49)69-59(51)39-47)45-31-27-41(28-32-45)61-53-21-7-8-22-54(53)62(64-63(61)67-55-23-11-12-24-56(55)68-64)42-29-33-46(34-30-42)66(44-17-5-2-6-18-44)48-36-38-52-50-20-10-14-26-58(50)70-60(52)40-48/h1-40H.
What are the key properties of N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine?
N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 933.17 g/mol, XLogP of 19.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(N-dibenzothiophen-3-ylanilino)phenyl]benzo[b]oxanthren-11-yl]phenyl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 138624946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).