18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C48H27BN2O3 — CID 170532748

IUPAC18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4oc5ccccc5c4c32)cc1
InChIInChI=1S/C48H27BN2O3/c1-2-14-28(15-3-1)50-35-21-9-4-16-30(35)42-46-43(48-44(47(42)50)32-18-6-11-23-37(32)54-48)31-17-5-10-22-36(31)51(46)29-26-40-45-41(27-29)53-39-25-13-8-20-34(39)49(45)33-19-7-12-24-38(33)52-40/h1-27H
InChIKeyXDNJMBULLMSGBH-UHFFFAOYSA-N
MW690.57 g/mol
LogP10.51
Rot. Bonds2

About 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 170532748) has the molecular formula C48H27BN2O3 and a molecular weight of 690.57 g/mol. Its IUPAC name is 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID170532748
Molecular FormulaC48H27BN2O3
Molecular Weight690.57 g/mol
Exact Mass690.21
IUPAC Name18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4oc5ccccc5c4c32)cc1
InChIInChI=1S/C48H27BN2O3/c1-2-14-28(15-3-1)50-35-21-9-4-16-30(35)42-46-43(48-44(47(42)50)32-18-6-11-23-37(32)54-48)31-17-5-10-22-36(31)51(46)29-26-40-45-41(27-29)53-39-25-13-8-20-34(39)49(45)33-19-7-12-24-38(33)52-40/h1-27H
InChIKeyXDNJMBULLMSGBH-UHFFFAOYSA-N
XLogP10.51
TPSA41.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.57
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

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CID 121337025
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CID 137554973
5-(5,9-Dioxa-13b-boranaphtho[3,2,1-de]anthracen-7-yl)-10,15-diphenyl-10,15-dihydro-5h-diindolo[3,2-a:3',2'-c]carbazole
CID 162211531
5-(3,11-Dimethyl-5,9-dioxa-13b-boranaphtho[3,2,1-de]anthracen-7-yl)-10,15-diphenyl-10,15-dihydro-5H-diindolo[3,2-a:3 inverted exclamation mark,2 inverted exclamation mark-c]carbazole
CID 170532797
4-([1]benzofuro[3,2-c]carbazol-5-yl)-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
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N-[4-(4-fluorophenyl)phenyl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-3-amine
CID 90194011
N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
CID 90194056
N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
CID 90194063
N,N-bis(4-fluorophenyl)spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-amine
CID 90270253
7-[2-Methyl-6-(2,3,4,5,6-pentafluorophenyl)-4-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 117614538
7-[2,6-Difluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-[1]benzofuro[2,3-b]carbazole
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7,14,23-Trifluoro-18,27-diphenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 117725995

Frequently Asked Questions

What is the IUPAC name of 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 170532748) is 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4oc5ccccc5c4c32)cc1.
What is the InChIKey of 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is XDNJMBULLMSGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27BN2O3/c1-2-14-28(15-3-1)50-35-21-9-4-16-30(35)42-46-43(48-44(47(42)50)32-18-6-11-23-37(32)54-48)31-17-5-10-22-36(31)51(46)29-26-40-45-41(27-29)53-39-25-13-8-20-34(39)49(45)33-19-7-12-24-38(33)52-40/h1-27H.
What are the key properties of 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 690.57 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 170532748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).