10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

C49H36BN3O — CID 144879311

IUPAC10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
SMILESCc1ccc2c3c1Oc1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccccc1
InChIInChI=1S/C49H36BN3O/c1-35-27-32-45-48-49(35)54-47-34-42(52(38-21-11-4-12-22-38)39-23-13-5-14-24-39)29-31-44(47)50(48)43-30-28-41(33-46(43)53(45)40-25-15-6-16-26-40)51(36-17-7-2-8-18-36)37-19-9-3-10-20-37/h2-34H,1H3
InChIKeyKZAXPOFSFXUHFE-UHFFFAOYSA-N
MW693.66 g/mol
LogP11.34
Rot. Bonds7

About 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 144879311) has the molecular formula C49H36BN3O and a molecular weight of 693.66 g/mol. Its IUPAC name is 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

Compound Name10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
PubChem CID144879311
Molecular FormulaC49H36BN3O
Molecular Weight693.66 g/mol
Exact Mass693.30
IUPAC Name10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
SMILESCc1ccc2c3c1Oc1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccccc1
InChIInChI=1S/C49H36BN3O/c1-35-27-32-45-48-49(35)54-47-34-42(52(38-21-11-4-12-22-38)39-23-13-5-14-24-39)29-31-44(47)50(48)43-30-28-41(33-46(43)53(45)40-25-15-6-16-26-40)51(36-17-7-2-8-18-36)37-19-9-3-10-20-37/h2-34H,1H3
InChIKeyKZAXPOFSFXUHFE-UHFFFAOYSA-N
XLogP11.34
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine with MolForge

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Related Compounds

10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 144879208
5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 144878861
5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 144879199
3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine
CID 155609796
N,14-diphenyl-N-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140856035
33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine
CID 162496411
11-[methyl(diphenyl)silyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 142466932
N,8-bis(4-methylphenyl)-N,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;methane;8-(4-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-[4-[4-(N-phenylanilino)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,8-tris(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 158317232
5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 144879148
N-(9,9-dimethylxanthen-3-yl)-N,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140855966
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
8-(4-tert-butylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140927478

Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?
The IUPAC name of 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 144879311) is 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.
What is the SMILES notation for 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?
The canonical SMILES for 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is Cc1ccc2c3c1Oc1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccccc1.
What is the InChIKey of 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?
The InChIKey is KZAXPOFSFXUHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36BN3O/c1-35-27-32-45-48-49(35)54-47-34-42(52(38-21-11-4-12-22-38)39-23-13-5-14-24-39)29-31-44(47)50(48)43-30-28-41(33-46(43)53(45)40-25-15-6-16-26-40)51(36-17-7-2-8-18-36)37-19-9-3-10-20-37/h2-34H,1H3.
What are the key properties of 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?
10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 693.66 g/mol, XLogP of 11.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-N,5-N,17-N,17-N,14-pentakis-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 144879311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).