N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine

C53H35N3O — CID 118149024

IUPACN,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cccc4c2c-3cc2c3ccccc3c(-c3ccc(N(c5ccccc5)c5ccccc5)nc3)cc42)cc1
InChIInChI=1S/C53H35N3O/c1-5-16-37(17-6-1)55(38-18-7-2-8-19-38)41-29-30-44-49-34-47-43-25-14-13-24-42(43)46(33-48(47)45-26-15-27-50(53(45)49)57-51(44)32-41)36-28-31-52(54-35-36)56(39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-35H
InChIKeyDMKGASJBMZHUGZ-UHFFFAOYSA-N
MW729.88 g/mol
LogP14.92
Rot. Bonds7

About N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine

N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine (PubChem CID 118149024) has the molecular formula C53H35N3O and a molecular weight of 729.88 g/mol. Its IUPAC name is N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine
PubChem CID118149024
Molecular FormulaC53H35N3O
Molecular Weight729.88 g/mol
Exact Mass729.28
IUPAC NameN,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cccc4c2c-3cc2c3ccccc3c(-c3ccc(N(c5ccccc5)c5ccccc5)nc3)cc42)cc1
InChIInChI=1S/C53H35N3O/c1-5-16-37(17-6-1)55(38-18-7-2-8-19-38)41-29-30-44-49-34-47-43-25-14-13-24-42(43)46(33-48(47)45-26-15-27-50(53(45)49)57-51(44)32-41)36-28-31-52(54-35-36)56(39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-35H
InChIKeyDMKGASJBMZHUGZ-UHFFFAOYSA-N
XLogP14.92
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine with MolForge

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Related Compounds

N-phenyl-N-(4-trimethylsilylphenyl)-4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140868277
N,N-diphenyl-4-[6-(N-phenylanilino)naphthalen-2-yl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 118149021
4-(6-diphenylboranylnaphthalen-2-yl)-N,N-diphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722062
N-dibenzofuran-2-yl-N-phenyl-4-[4-(N-(2-phenylphenyl)anilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 118148995
4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline
CID 140722217
N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine
CID 121295957
16-N-naphthalen-1-yl-16-N-phenyl-5-N,5-N-bis(4-phenylphenyl)-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121295967
5-N,5-N-diphenyl-12-N,12-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 168855809
N,N-diphenyl-16-[7-(N-phenylanilino)dibenzofuran-3-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-5-amine
CID 121295955
N-naphthalen-2-yl-4-[naphthalen-2-yl(phenyl)boranyl]-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722147
N-dibenzofuran-4-yl-17-[4-(N-dibenzofuran-4-ylanilino)phenyl]-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-amine
CID 118149018
N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline
CID 168855456

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine?
The IUPAC name of N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine (CID 118149024) is N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine.
What is the SMILES notation for N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine?
The canonical SMILES for N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cccc4c2c-3cc2c3ccccc3c(-c3ccc(N(c5ccccc5)c5ccccc5)nc3)cc42)cc1.
What is the InChIKey of N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine?
The InChIKey is DMKGASJBMZHUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3O/c1-5-16-37(17-6-1)55(38-18-7-2-8-19-38)41-29-30-44-49-34-47-43-25-14-13-24-42(43)46(33-48(47)45-26-15-27-50(53(45)49)57-51(44)32-41)36-28-31-52(54-35-36)56(39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-35H.
What are the key properties of N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine?
N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine has a molecular weight of 729.88 g/mol, XLogP of 14.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine is sourced from PubChem (CID 118149024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).