4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C58H36BNO2 — CID 153317475

IUPAC4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2ccc(-c5cc6ccccc6c6ccccc56)cc2B4c2cc(-c4cc5ccccc5c5ccccc45)ccc2O3)cc1
InChIInChI=1S/C58H36BNO2/c1-3-17-41(18-4-1)60(42-19-5-2-6-20-42)43-35-56-58-57(36-43)62-55-30-28-40(51-32-38-16-8-10-22-45(38)47-24-12-14-26-49(47)51)34-53(55)59(58)52-33-39(27-29-54(52)61-56)50-31-37-15-7-9-21-44(37)46-23-11-13-25-48(46)50/h1-36H
InChIKeyWQFJCHVXMNECME-UHFFFAOYSA-N
MW789.74 g/mol
LogP13.83
Rot. Bonds5

About 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 153317475) has the molecular formula C58H36BNO2 and a molecular weight of 789.74 g/mol. Its IUPAC name is 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

Compound Name4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
PubChem CID153317475
Molecular FormulaC58H36BNO2
Molecular Weight789.74 g/mol
Exact Mass789.28
IUPAC Name4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2ccc(-c5cc6ccccc6c6ccccc56)cc2B4c2cc(-c4cc5ccccc5c5ccccc45)ccc2O3)cc1
InChIInChI=1S/C58H36BNO2/c1-3-17-41(18-4-1)60(42-19-5-2-6-20-42)43-35-56-58-57(36-43)62-55-30-28-40(51-32-38-16-8-10-22-45(38)47-24-12-14-26-49(47)51)34-53(55)59(58)52-33-39(27-29-54(52)61-56)50-31-37-15-7-9-21-44(37)46-23-11-13-25-48(46)50/h1-36H
InChIKeyWQFJCHVXMNECME-UHFFFAOYSA-N
XLogP13.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.74
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine with MolForge

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Related Compounds

15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine
CID 149099519
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-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(20),16,18-nonaen-11-amine
CID 156677052
N,N,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 159029817
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine
CID 171467607
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
N,N-bis(4-methylphenyl)-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-15-amine
CID 144879635
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627

Frequently Asked Questions

What is the IUPAC name of 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
The IUPAC name of 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 153317475) is 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.
What is the SMILES notation for 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
The canonical SMILES for 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2ccc(-c5cc6ccccc6c6ccccc56)cc2B4c2cc(-c4cc5ccccc5c5ccccc45)ccc2O3)cc1.
What is the InChIKey of 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
The InChIKey is WQFJCHVXMNECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36BNO2/c1-3-17-41(18-4-1)60(42-19-5-2-6-20-42)43-35-56-58-57(36-43)62-55-30-28-40(51-32-38-16-8-10-22-45(38)47-24-12-14-26-49(47)51)34-53(55)59(58)52-33-39(27-29-54(52)61-56)50-31-37-15-7-9-21-44(37)46-23-11-13-25-48(46)50/h1-36H.
What are the key properties of 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 789.74 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-di(phenanthren-9-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 153317475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).