5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

C76H49N3O3 — CID 102345525

IUPAC5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5cccc(c6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc1c2c63)c54
InChIInChI=1S/C76H49N3O3/c80-75-68-48-66(51-36-42-60(43-37-51)78(55-24-11-3-12-25-55)56-26-13-4-14-27-56)71-64-33-19-32-63-62(50-34-40-59(41-35-50)77(53-20-7-1-8-21-53)54-22-9-2-10-23-54)46-47-65(70(63)64)72-67(49-69(76(81)82-75)73(68)74(71)72)52-38-44-61(45-39-52)79(57-28-15-5-16-29-57)58-30-17-6-18-31-58/h1-49H
InChIKeyMYDUOANEWVSAPW-UHFFFAOYSA-N
MW1052.25 g/mol
LogP20.46
Rot. Bonds12

About 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 102345525) has the molecular formula C76H49N3O3 and a molecular weight of 1052.25 g/mol. Its IUPAC name is 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
PubChem CID102345525
Molecular FormulaC76H49N3O3
Molecular Weight1052.25 g/mol
Exact Mass1051.38
IUPAC Name5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5cccc(c6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc1c2c63)c54
InChIInChI=1S/C76H49N3O3/c80-75-68-48-66(51-36-42-60(43-37-51)78(55-24-11-3-12-25-55)56-26-13-4-14-27-56)71-64-33-19-32-63-62(50-34-40-59(41-35-50)77(53-20-7-1-8-21-53)54-22-9-2-10-23-54)46-47-65(70(63)64)72-67(49-69(76(81)82-75)73(68)74(71)72)52-38-44-61(45-39-52)79(57-28-15-5-16-29-57)58-30-17-6-18-31-58/h1-49H
InChIKeyMYDUOANEWVSAPW-UHFFFAOYSA-N
XLogP20.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.25
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Related Compounds

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CID 168855456
4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 122599250
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline
CID 122493194
chloroform;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]naphthalen-1-yl]aniline
CID 139179155
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CID 59987791
4-[4,5-diphenyl-2-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 58943769
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6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
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CID 59308329

Frequently Asked Questions

What is the IUPAC name of 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (CID 102345525) is 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is O=C1OC(=O)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5cccc(c6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc1c2c63)c54.
What is the InChIKey of 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is MYDUOANEWVSAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N3O3/c80-75-68-48-66(51-36-42-60(43-37-51)78(55-24-11-3-12-25-55)56-26-13-4-14-27-56)71-64-33-19-32-63-62(50-34-40-59(41-35-50)77(53-20-7-1-8-21-53)54-22-9-2-10-23-54)46-47-65(70(63)64)72-67(49-69(76(81)82-75)73(68)74(71)72)52-38-44-61(45-39-52)79(57-28-15-5-16-29-57)58-30-17-6-18-31-58/h1-49H.
What are the key properties of 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 1052.25 g/mol, XLogP of 20.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 102345525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).