5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine

C60H40BN3O2 — CID 140849207

IUPAC5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
SMILESc1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2c(cc(N(c4ccccc4)c4ccccc4)cc2N5c2ccccc2)O3)cc1
InChIInChI=1S/C60H40BN3O2/c1-8-22-41(23-9-1)50-40-51(42-24-10-2-11-25-42)60-58-59(50)65-54-38-48(62(43-26-12-3-13-27-43)44-28-14-4-15-29-44)36-52-56(54)61(58)57-53(64(52)47-34-20-7-21-35-47)37-49(39-55(57)66-60)63(45-30-16-5-17-31-45)46-32-18-6-19-33-46/h1-40H
InChIKeyJSVCIVJYXLBARU-UHFFFAOYSA-N
MW845.81 g/mol
LogP14.47
Rot. Bonds9

About 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine

5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine (PubChem CID 140849207) has the molecular formula C60H40BN3O2 and a molecular weight of 845.81 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine.

Molecular Properties

Compound Name5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
PubChem CID140849207
Molecular FormulaC60H40BN3O2
Molecular Weight845.81 g/mol
Exact Mass845.32
IUPAC Name5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
SMILESc1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2c(cc(N(c4ccccc4)c4ccccc4)cc2N5c2ccccc2)O3)cc1
InChIInChI=1S/C60H40BN3O2/c1-8-22-41(23-9-1)50-40-51(42-24-10-2-11-25-42)60-58-59(50)65-54-38-48(62(43-26-12-3-13-27-43)44-28-14-4-15-29-44)36-52-56(54)61(58)57-53(64(52)47-34-20-7-21-35-47)37-49(39-55(57)66-60)63(45-30-16-5-17-31-45)46-32-18-6-19-33-46/h1-40H
InChIKeyJSVCIVJYXLBARU-UHFFFAOYSA-N
XLogP14.47
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.81
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine with MolForge

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Related Compounds

N,N,5,11,14,22-hexakis-phenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
CID 156677104
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802365
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802412
N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 160636400
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,22-pentakis-phenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732816
15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732882
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164733027
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602
9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 148770721
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine
CID 163696611

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?
The IUPAC name of 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine (CID 140849207) is 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine.
What is the SMILES notation for 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?
The canonical SMILES for 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine is c1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2c(cc(N(c4ccccc4)c4ccccc4)cc2N5c2ccccc2)O3)cc1.
What is the InChIKey of 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?
The InChIKey is JSVCIVJYXLBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BN3O2/c1-8-22-41(23-9-1)50-40-51(42-24-10-2-11-25-42)60-58-59(50)65-54-38-48(62(43-26-12-3-13-27-43)44-28-14-4-15-29-44)36-52-56(54)61(58)57-53(64(52)47-34-20-7-21-35-47)37-49(39-55(57)66-60)63(45-30-16-5-17-31-45)46-32-18-6-19-33-46/h1-40H.
What are the key properties of 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?
5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine has a molecular weight of 845.81 g/mol, XLogP of 14.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine is sourced from PubChem (CID 140849207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).