spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]

C39H23BN2O3 — CID 139189539

IUPACspiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]
SMILESc1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2-3)n2c3ccccc3c3cccc(c32)-c2oc3ccccc3[n+]21
InChIInChI=1S/C39H23BN2O3/c1-3-12-26-24(10-1)20-22-34-36(26)37-27-13-4-2-11-25(27)21-23-35(37)45-40(44-34)41-31-17-6-5-14-28(31)29-15-9-16-30(38(29)41)39-42(40)32-18-7-8-19-33(32)43-39/h1-23H
InChIKeyPQLYZTHLLGICFU-UHFFFAOYSA-N
MW578.44 g/mol
LogP9.09
Rot. Bonds

About spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]

spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene] (PubChem CID 139189539) has the molecular formula C39H23BN2O3 and a molecular weight of 578.44 g/mol. Its IUPAC name is spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene].

Molecular Properties

Compound Namespiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]
PubChem CID139189539
Molecular FormulaC39H23BN2O3
Molecular Weight578.44 g/mol
Exact Mass578.18
IUPAC Namespiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]
SMILESc1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2-3)n2c3ccccc3c3cccc(c32)-c2oc3ccccc3[n+]21
InChIInChI=1S/C39H23BN2O3/c1-3-12-26-24(10-1)20-22-34-36(26)37-27-13-4-2-11-25(27)21-23-35(37)45-40(44-34)41-31-17-6-5-14-28(31)29-15-9-16-30(38(29)41)39-42(40)32-18-7-8-19-33(32)43-39/h1-23H
InChIKeyPQLYZTHLLGICFU-UHFFFAOYSA-N
XLogP9.09
TPSA40.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.44
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene] 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

11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole
CID 177264833
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 155334009
11-[7-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[a]carbazole
CID 167032824
3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 155334642
11-anthracen-9-ylnaphtho[2,1-b][1]benzofuran
CID 170209534
17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90246618
11-spiro[fluorene-9,9'-xanthene]-2'-ylbenzo[a]carbazole
CID 170038206
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[a]carbazole
CID 164847730
2-[1-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)naphthalen-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 175690416
4-anthracen-9-yldibenzofuran
CID 167187282
N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline
CID 139544384

Frequently Asked Questions

What is the IUPAC name of spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]?
The IUPAC name of spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene] (CID 139189539) is spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene].
What is the SMILES notation for spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]?
The canonical SMILES for spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene] is c1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2-3)n2c3ccccc3c3cccc(c32)-c2oc3ccccc3[n+]21.
What is the InChIKey of spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]?
The InChIKey is PQLYZTHLLGICFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23BN2O3/c1-3-12-26-24(10-1)20-22-34-36(26)37-27-13-4-2-11-25(27)21-23-35(37)45-40(44-34)41-31-17-6-5-14-28(31)29-15-9-16-30(38(29)41)39-42(40)32-18-7-8-19-33(32)43-39/h1-23H.
What are the key properties of spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene]?
spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene] has a molecular weight of 578.44 g/mol, XLogP of 9.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,11'-3-oxa-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13,15,17,19(23),20-decaene] is sourced from PubChem (CID 139189539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).