11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one

C35H21BN4O — CID 168794868

IUPAC11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one
SMILESO=c1n2c3ccccc3c3c2n2c4c(cccc4n(-c4ccccc4)c4c5ccccc5n1c42)B3c1ccccc1
InChIInChI=1S/C35H21BN4O/c41-35-38-27-19-9-7-16-24(27)30-33(38)40-32-26(36(30)22-12-3-1-4-13-22)18-11-21-29(32)37(23-14-5-2-6-15-23)31-25-17-8-10-20-28(25)39(35)34(31)40/h1-21H
InChIKeyQKIDOZMEMAILDN-UHFFFAOYSA-N
MW524.39 g/mol
LogP4.88
Rot. Bonds2

About 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one

11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one (PubChem CID 168794868) has the molecular formula C35H21BN4O and a molecular weight of 524.39 g/mol. Its IUPAC name is 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one.

Molecular Properties

Compound Name11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one
PubChem CID168794868
Molecular FormulaC35H21BN4O
Molecular Weight524.39 g/mol
Exact Mass524.18
IUPAC Name11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one
SMILESO=c1n2c3ccccc3c3c2n2c4c(cccc4n(-c4ccccc4)c4c5ccccc5n1c42)B3c1ccccc1
InChIInChI=1S/C35H21BN4O/c41-35-38-27-19-9-7-16-24(27)30-33(38)40-32-26(36(30)22-12-3-1-4-13-22)18-11-21-29(32)37(23-14-5-2-6-15-23)31-25-17-8-10-20-28(25)39(35)34(31)40/h1-21H
InChIKeyQKIDOZMEMAILDN-UHFFFAOYSA-N
XLogP4.88
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,14,34-triphenyl-22,34-diaza-7,14-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16(37),17,19,21(35),23,25,27,29(38),30,32-heptadecaene
CID 169075637
15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene
CID 169075688
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
CID 169075627
7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
CID 169075639
9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene
CID 166016055
33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one
CID 168794893
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
CID 156863258
N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine
CID 170519866
6,12-bis[4-(8,14-diphenyl-1,8,14-triborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole
CID 155605761
9-[3-(20,30-diphenyl-3,13,23-trithia-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaen-10-yl)phenyl]carbazole
CID 166016108

Frequently Asked Questions

What is the IUPAC name of 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one?
The IUPAC name of 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one (CID 168794868) is 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one.
What is the SMILES notation for 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one?
The canonical SMILES for 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one is O=c1n2c3ccccc3c3c2n2c4c(cccc4n(-c4ccccc4)c4c5ccccc5n1c42)B3c1ccccc1.
What is the InChIKey of 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one?
The InChIKey is QKIDOZMEMAILDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21BN4O/c41-35-38-27-19-9-7-16-24(27)30-33(38)40-32-26(36(30)22-12-3-1-4-13-22)18-11-21-29(32)37(23-14-5-2-6-15-23)31-25-17-8-10-20-28(25)39(35)34(31)40/h1-21H.
What are the key properties of 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one?
11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one has a molecular weight of 524.39 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one is sourced from PubChem (CID 168794868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).