4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one

C49H32N4O — CID 134169573

IUPAC4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
SMILESO=c1c2ccccc2n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3ccc4c5cc(N(c6ccccc6)c6ccccc6)ccc5n1c4c32
InChIInChI=1S/C49H32N4O/c54-49-41-23-13-14-24-44(41)52-45-29-25-37(50(33-15-5-1-6-16-33)34-17-7-2-8-18-34)31-42(45)39-27-28-40-43-32-38(26-30-46(43)53(49)48(40)47(39)52)51(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-32H
InChIKeySBZJPQZGIZEUBR-UHFFFAOYSA-N
MW692.82 g/mol
LogP12.54
Rot. Bonds6

About 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one

4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one (PubChem CID 134169573) has the molecular formula C49H32N4O and a molecular weight of 692.82 g/mol. Its IUPAC name is 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one.

Molecular Properties

Compound Name4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
PubChem CID134169573
Molecular FormulaC49H32N4O
Molecular Weight692.82 g/mol
Exact Mass692.26
IUPAC Name4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
SMILESO=c1c2ccccc2n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3ccc4c5cc(N(c6ccccc6)c6ccccc6)ccc5n1c4c32
InChIInChI=1S/C49H32N4O/c54-49-41-23-13-14-24-44(41)52-45-29-25-37(50(33-15-5-1-6-16-33)34-17-7-2-8-18-34)31-42(45)39-27-28-40-43-32-38(26-30-46(43)53(49)48(40)47(39)52)51(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-32H
InChIKeySBZJPQZGIZEUBR-UHFFFAOYSA-N
XLogP12.54
TPSA32.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one with MolForge

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Related Compounds

5-N,5-N,28-N,28-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25(30),26,28-pentadecaene-5,28-diamine
CID 176726932
6-N,6-N,21-N,21-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene-6,21-diamine
CID 154591207
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
9-N,9-N,24-N,24-N-tetrakis(4-deuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 164841452
N,26-diphenyl-N-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaen-10-amine
CID 169023297
6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031794
N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118963227
18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine
CID 154949808
N-dibenzofuran-2-yl-N-(4-phenylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280230
1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione
CID 166768796
N,N-di(dibenzothiophen-2-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280652
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960

Frequently Asked Questions

What is the IUPAC name of 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
The IUPAC name of 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one (CID 134169573) is 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one.
What is the SMILES notation for 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
The canonical SMILES for 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one is O=c1c2ccccc2n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3ccc4c5cc(N(c6ccccc6)c6ccccc6)ccc5n1c4c32.
What is the InChIKey of 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
The InChIKey is SBZJPQZGIZEUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O/c54-49-41-23-13-14-24-44(41)52-45-29-25-37(50(33-15-5-1-6-16-33)34-17-7-2-8-18-34)31-42(45)39-27-28-40-43-32-38(26-30-46(43)53(49)48(40)47(39)52)51(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-32H.
What are the key properties of 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one has a molecular weight of 692.82 g/mol, XLogP of 12.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one is sourced from PubChem (CID 134169573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).