10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C70H43BO2 — CID 154591013

IUPAC10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3-c3cc(-c4ccccc4-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4c5c3Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1
InChIInChI=1S/C70H43BO2/c1-3-23-44(24-4-1)64-50-31-11-15-35-54(50)66(55-36-16-12-32-51(55)64)48-29-9-7-27-46(48)58-43-59(70-68-69(58)72-62-41-21-19-39-60(62)71(68)61-40-20-22-42-63(61)73-70)47-28-8-10-30-49(47)67-56-37-17-13-33-52(56)65(45-25-5-2-6-26-45)53-34-14-18-38-57(53)67/h1-43H
InChIKeyPDNXELFBFODANY-UHFFFAOYSA-N
MW926.92 g/mol
LogP17.03
Rot. Bonds6

About 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 154591013) has the molecular formula C70H43BO2 and a molecular weight of 926.92 g/mol. Its IUPAC name is 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID154591013
Molecular FormulaC70H43BO2
Molecular Weight926.92 g/mol
Exact Mass926.34
IUPAC Name10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3-c3cc(-c4ccccc4-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4c5c3Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1
InChIInChI=1S/C70H43BO2/c1-3-23-44(24-4-1)64-50-31-11-15-35-54(50)66(55-36-16-12-32-51(55)64)48-29-9-7-27-46(48)58-43-59(70-68-69(58)72-62-41-21-19-39-60(62)71(68)61-40-20-22-42-63(61)73-70)47-28-8-10-30-49(47)67-56-37-17-13-33-52(56)65(45-25-5-2-6-26-45)53-34-14-18-38-57(53)67/h1-43H
InChIKeyPDNXELFBFODANY-UHFFFAOYSA-N
XLogP17.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.92
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

4-[2-[10-(4-phenylphenyl)anthracen-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 154590975
11-[2-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-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-nonaene
CID 154590860
11-[4-(10-phenylanthracen-9-yl)phenyl]-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-nonaene
CID 158344180
11-[2-(9,10-diphenylanthracen-2-yl)phenyl]-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-nonaene
CID 154590943
5,11-bis(10-phenylanthracen-9-yl)-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 161009582
10-(2-phenylphenyl)-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-nonaene
CID 123411535
5-(10-phenanthren-9-ylanthracen-9-yl)-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;10-[10-(2-phenylphenyl)anthracen-9-yl]-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-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-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-nonaene
CID 160628308
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
12,26,38,52-tetraoxa-19,45-diboratridecacyclo[35.15.1.111,19.02,35.03,8.09,28.013,18.020,25.029,34.039,44.045,53.046,51.027,54]tetrapentaconta-1,3,5,7,9,11(54),13,15,17,20,22,24,27,29,31,33,35,37(53),39,41,43,46,48,50-tetracosaene
CID 164748142
10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-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-dodecaene
CID 166016107
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-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-nonaene
CID 153293300

Frequently Asked Questions

What is the IUPAC name of 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 154591013) is 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(-c2c3ccccc3c(-c3ccccc3-c3cc(-c4ccccc4-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4c5c3Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1.
What is the InChIKey of 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is PDNXELFBFODANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H43BO2/c1-3-23-44(24-4-1)64-50-31-11-15-35-54(50)66(55-36-16-12-32-51(55)64)48-29-9-7-27-46(48)58-43-59(70-68-69(58)72-62-41-21-19-39-60(62)71(68)61-40-20-22-42-63(61)73-70)47-28-8-10-30-49(47)67-56-37-17-13-33-52(56)65(45-25-5-2-6-26-45)53-34-14-18-38-57(53)67/h1-43H.
What are the key properties of 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 926.92 g/mol, XLogP of 17.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 154591013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).