31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene

C58H37BN2O — CID 170540983

IUPAC31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc5ccccc5c4B4Oc5ccc(-c6ccccc6)cc5-c5cc6c7ccccc7n(-c7ccccc7)c6c3c54)c2)cc1
InChIInChI=1S/C58H37BN2O/c1-5-17-38(18-6-1)42-30-32-54-49(36-42)50-37-51-48-27-15-16-28-52(48)60(45-24-11-4-12-25-45)57(51)58-56(50)59(62-54)55-47-26-14-13-23-41(47)29-31-53(55)61(58)46-34-43(39-19-7-2-8-20-39)33-44(35-46)40-21-9-3-10-22-40/h1-37H
InChIKeyWMCXKXZAHIYEDW-UHFFFAOYSA-N
MW788.76 g/mol
LogP13.89
Rot. Bonds5

About 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene

31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene (PubChem CID 170540983) has the molecular formula C58H37BN2O and a molecular weight of 788.76 g/mol. Its IUPAC name is 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene.

Molecular Properties

Compound Name31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene
PubChem CID170540983
Molecular FormulaC58H37BN2O
Molecular Weight788.76 g/mol
Exact Mass788.30
IUPAC Name31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc5ccccc5c4B4Oc5ccc(-c6ccccc6)cc5-c5cc6c7ccccc7n(-c7ccccc7)c6c3c54)c2)cc1
InChIInChI=1S/C58H37BN2O/c1-5-17-38(18-6-1)42-30-32-54-49(36-42)50-37-51-48-27-15-16-28-52(48)60(45-24-11-4-12-25-45)57(51)58-56(50)59(62-54)55-47-26-14-13-23-41(47)29-31-53(55)61(58)46-34-43(39-19-7-2-8-20-39)33-44(35-46)40-21-9-3-10-22-40/h1-37H
InChIKeyWMCXKXZAHIYEDW-UHFFFAOYSA-N
XLogP13.89
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.76
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene with MolForge

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Related Compounds

31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene
CID 170540984
12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
CID 170540961
1,3-bis(3,5-diphenylphenyl)-9-phenylcarbazole
CID 160788442
9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177103961
5-(3-phenanthren-9-ylphenyl)-11-phenylbenzo[a]carbazole;5-(4-phenanthren-2-ylphenyl)-11-phenylbenzo[a]carbazole;5-(4-phenanthren-3-ylphenyl)-11-phenylbenzo[a]carbazole
CID 159012701
31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene
CID 170541185
9-[3-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl)phenyl]carbazole
CID 177104152
10-[3-[11-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 177105115
9-[3-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole
CID 177104771
12-(3,5-diphenylphenyl)-3,11-diphenylindolo[2,3-a]carbazole
CID 118318986
12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670200
N,4-diphenyl-N-[4-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-(9-phenylcarbazol-3-yl)phenyl]phenyl]aniline
CID 121311168

Frequently Asked Questions

What is the IUPAC name of 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene?
The IUPAC name of 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene (CID 170540983) is 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene.
What is the SMILES notation for 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene?
The canonical SMILES for 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc5ccccc5c4B4Oc5ccc(-c6ccccc6)cc5-c5cc6c7ccccc7n(-c7ccccc7)c6c3c54)c2)cc1.
What is the InChIKey of 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene?
The InChIKey is WMCXKXZAHIYEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BN2O/c1-5-17-38(18-6-1)42-30-32-54-49(36-42)50-37-51-48-27-15-16-28-52(48)60(45-24-11-4-12-25-45)57(51)58-56(50)59(62-54)55-47-26-14-13-23-41(47)29-31-53(55)61(58)46-34-43(39-19-7-2-8-20-39)33-44(35-46)40-21-9-3-10-22-40/h1-37H.
What are the key properties of 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene?
31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene has a molecular weight of 788.76 g/mol, XLogP of 13.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 170540983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).