25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione

C47H40BNO3 — CID 164965558

IUPAC25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)c(=O)c2cccc3c(=O)c5cc(-c6ccccc6)ccc5n4c32)c(C(C)C)c1
InChIInChI=1S/C47H40BNO3/c1-26(2)31-22-34(27(3)4)44(35(23-31)28(5)6)48-38-17-10-11-18-42(38)52-43-25-41-37(24-39(43)48)47(51)33-16-12-15-32-45(33)49(41)40-20-19-30(21-36(40)46(32)50)29-13-8-7-9-14-29/h7-28H,1-6H3
InChIKeyOHAIZGFIIKCNEO-UHFFFAOYSA-N
MW677.65 g/mol
LogP9.22
Rot. Bonds5

About 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione

25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione (PubChem CID 164965558) has the molecular formula C47H40BNO3 and a molecular weight of 677.65 g/mol. Its IUPAC name is 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione.

Molecular Properties

Compound Name25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione
PubChem CID164965558
Molecular FormulaC47H40BNO3
Molecular Weight677.65 g/mol
Exact Mass677.31
IUPAC Name25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)c(=O)c2cccc3c(=O)c5cc(-c6ccccc6)ccc5n4c32)c(C(C)C)c1
InChIInChI=1S/C47H40BNO3/c1-26(2)31-22-34(27(3)4)44(35(23-31)28(5)6)48-38-17-10-11-18-42(38)52-43-25-41-37(24-39(43)48)47(51)33-16-12-15-32-45(33)49(41)40-20-19-30(21-36(40)46(32)50)29-13-8-7-9-14-29/h7-28H,1-6H3
InChIKeyOHAIZGFIIKCNEO-UHFFFAOYSA-N
XLogP9.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707236
3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole
CID 140728738
5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
CID 165099954
7,11,25,29-tetraphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene
CID 144879372
7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene
CID 167381700
9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
CID 140728726
4-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142513814
3-(4-carbazol-9-ylphenyl)-9-[8-[3-(4-carbazol-9-ylphenyl)-9H-fluoren-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]carbazole
CID 140799129
6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637410
5-phenyl-17-(10-phenylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159640371
5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole
CID 169073479
5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
CID 140728552

Frequently Asked Questions

What is the IUPAC name of 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione?
The IUPAC name of 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione (CID 164965558) is 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione.
What is the SMILES notation for 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione?
The canonical SMILES for 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)c(=O)c2cccc3c(=O)c5cc(-c6ccccc6)ccc5n4c32)c(C(C)C)c1.
What is the InChIKey of 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione?
The InChIKey is OHAIZGFIIKCNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40BNO3/c1-26(2)31-22-34(27(3)4)44(35(23-31)28(5)6)48-38-17-10-11-18-42(38)52-43-25-41-37(24-39(43)48)47(51)33-16-12-15-32-45(33)49(41)40-20-19-30(21-36(40)46(32)50)29-13-8-7-9-14-29/h7-28H,1-6H3.
What are the key properties of 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione?
25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione has a molecular weight of 677.65 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-phenyl-12-[2,4,6-tri(propan-2-yl)phenyl]-5-oxa-1-aza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23(28),24,26-dodecaene-16,22-dione is sourced from PubChem (CID 164965558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).