4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline

C70H50N6O2 — CID 171714766

IUPAC4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline
SMILESCCn1c2ccccc2c2c3c(ccc21)N=c1c(c(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)c2c(c1-c1ccc(N(c4ccccc4)c4ccccc4)cc1)Oc1c(ccc4c1c1ccccc1n4CC)N=2)O3
InChIInChI=1S/C70H50N6O2/c1-3-73-57-31-19-17-29-53(57)63-59(73)43-41-55-67(63)77-69-61(45-33-37-51(38-34-45)75(47-21-9-5-10-22-47)48-23-11-6-12-24-48)66-70(78-68-56(72-66)42-44-60-64(68)54-30-18-20-32-58(54)74(60)4-2)62(65(69)71-55)46-35-39-52(40-36-46)76(49-25-13-7-14-26-49)50-27-15-8-16-28-50/h5-44H,3-4H2,1-2H3
InChIKeyLXMMYFYRBPGOND-UHFFFAOYSA-N
MW1007.21 g/mol
LogP18.33
Rot. Bonds10

About 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline

4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline (PubChem CID 171714766) has the molecular formula C70H50N6O2 and a molecular weight of 1007.21 g/mol. Its IUPAC name is 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline
PubChem CID171714766
Molecular FormulaC70H50N6O2
Molecular Weight1007.21 g/mol
Exact Mass1006.40
IUPAC Name4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline
SMILESCCn1c2ccccc2c2c3c(ccc21)N=c1c(c(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)c2c(c1-c1ccc(N(c4ccccc4)c4ccccc4)cc1)Oc1c(ccc4c1c1ccccc1n4CC)N=2)O3
InChIInChI=1S/C70H50N6O2/c1-3-73-57-31-19-17-29-53(57)63-59(73)43-41-55-67(63)77-69-61(45-33-37-51(38-34-45)75(47-21-9-5-10-22-47)48-23-11-6-12-24-48)66-70(78-68-56(72-66)42-44-60-64(68)54-30-18-20-32-58(54)74(60)4-2)62(65(69)71-55)46-35-39-52(40-36-46)76(49-25-13-7-14-26-49)50-27-15-8-16-28-50/h5-44H,3-4H2,1-2H3
InChIKeyLXMMYFYRBPGOND-UHFFFAOYSA-N
XLogP18.33
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.21
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline (CID 171714766) is 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline is CCn1c2ccccc2c2c3c(ccc21)N=c1c(c(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)c2c(c1-c1ccc(N(c4ccccc4)c4ccccc4)cc1)Oc1c(ccc4c1c1ccccc1n4CC)N=2)O3.
What is the InChIKey of 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline?
The InChIKey is LXMMYFYRBPGOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N6O2/c1-3-73-57-31-19-17-29-53(57)63-59(73)43-41-55-67(63)77-69-61(45-33-37-51(38-34-45)75(47-21-9-5-10-22-47)48-23-11-6-12-24-48)66-70(78-68-56(72-66)42-44-60-64(68)54-30-18-20-32-58(54)74(60)4-2)62(65(69)71-55)46-35-39-52(40-36-46)76(49-25-13-7-14-26-49)50-27-15-8-16-28-50/h5-44H,3-4H2,1-2H3.
What are the key properties of 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline?
4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline has a molecular weight of 1007.21 g/mol, XLogP of 18.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13,31-diethyl-20-[4-(N-phenylanilino)phenyl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171714766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).