7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one

C39H19N3O2 — CID 155302135

IUPAC7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
SMILESO=c1c2c3cc(-c4ccccc4)c4ccc5ccc6c(-c7ccccc7)cc(c7c6c5c4c37)c2c2nc3nc(O)ccc3n12
InChIInChI=1S/C39H19N3O2/c43-29-16-15-28-37(40-29)41-38-35-26-17-24(19-7-3-1-4-8-19)22-13-11-21-12-14-23-25(20-9-5-2-6-10-20)18-27(36(35)39(44)42(28)38)34-32(23)30(21)31(22)33(26)34/h1-18H,(H,40,43)
InChIKeyNHXOTPAWDQPVOL-UHFFFAOYSA-N
MW561.60 g/mol
LogP8.95
Rot. Bonds2

About 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one

7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one (PubChem CID 155302135) has the molecular formula C39H19N3O2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one.

Molecular Properties

Compound Name7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
PubChem CID155302135
Molecular FormulaC39H19N3O2
Molecular Weight561.60 g/mol
Exact Mass561.15
IUPAC Name7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
SMILESO=c1c2c3cc(-c4ccccc4)c4ccc5ccc6c(-c7ccccc7)cc(c7c6c5c4c37)c2c2nc3nc(O)ccc3n12
InChIInChI=1S/C39H19N3O2/c43-29-16-15-28-37(40-29)41-38-35-26-17-24(19-7-3-1-4-8-19)22-13-11-21-12-14-23-25(20-9-5-2-6-10-20)18-27(36(35)39(44)42(28)38)34-32(23)30(21)31(22)33(26)34/h1-18H,(H,40,43)
InChIKeyNHXOTPAWDQPVOL-UHFFFAOYSA-N
XLogP8.95
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one with MolForge

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Related Compounds

8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
CID 155105305
8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
CID 155105362
4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
CID 155306352
14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
CID 140707300
5,7,17-triphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 71093730
15-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;17-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 159583333
4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
CID 155105236
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
2,5,6-triphenylpyridin-3-ol
CID 134913850
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71113647

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The IUPAC name of 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one (CID 155302135) is 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one.
What is the SMILES notation for 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The canonical SMILES for 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one is O=c1c2c3cc(-c4ccccc4)c4ccc5ccc6c(-c7ccccc7)cc(c7c6c5c4c37)c2c2nc3nc(O)ccc3n12.
What is the InChIKey of 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The InChIKey is NHXOTPAWDQPVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3O2/c43-29-16-15-28-37(40-29)41-38-35-26-17-24(19-7-3-1-4-8-19)22-13-11-21-12-14-23-25(20-9-5-2-6-10-20)18-27(36(35)39(44)42(28)38)34-32(23)30(21)31(22)33(26)34/h1-18H,(H,40,43).
What are the key properties of 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one has a molecular weight of 561.60 g/mol, XLogP of 8.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-16,30-diphenyl-4,6,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one is sourced from PubChem (CID 155302135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).