19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene

C51H44BN3O — CID 163254523

IUPAC19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene
SMILESCC(C)(C)Cc1cccc(CC(C)(C)C)c1B1c2c(oc3ccccc23)-n2c3c1ccc1cccc(c13)n1c3c(-c4cccc5ccccc45)cccc3nc21
InChIInChI=1S/C51H44BN3O/c1-50(2,3)29-33-18-11-19-34(30-51(4,5)6)44(33)52-39-28-27-32-17-13-25-41-43(32)47(39)55(48-45(52)38-21-9-10-26-42(38)56-48)49-53-40-24-14-23-37(46(40)54(41)49)36-22-12-16-31-15-7-8-20-35(31)36/h7-28H,29-30H2,1-6H3
InChIKeyGHMZOMDRAMJDEF-UHFFFAOYSA-N
MW725.75 g/mol
LogP11.16
Rot. Bonds4

About 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene

19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene (PubChem CID 163254523) has the molecular formula C51H44BN3O and a molecular weight of 725.75 g/mol. Its IUPAC name is 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene.

Molecular Properties

Compound Name19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene
PubChem CID163254523
Molecular FormulaC51H44BN3O
Molecular Weight725.75 g/mol
Exact Mass725.36
IUPAC Name19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene
SMILESCC(C)(C)Cc1cccc(CC(C)(C)C)c1B1c2c(oc3ccccc23)-n2c3c1ccc1cccc(c13)n1c3c(-c4cccc5ccccc45)cccc3nc21
InChIInChI=1S/C51H44BN3O/c1-50(2,3)29-33-18-11-19-34(30-51(4,5)6)44(33)52-39-28-27-32-17-13-25-41-43(32)47(39)55(48-45(52)38-21-9-10-26-42(38)56-48)49-53-40-24-14-23-37(46(40)54(41)49)36-22-12-16-31-15-7-8-20-35(31)36/h7-28H,29-30H2,1-6H3
InChIKeyGHMZOMDRAMJDEF-UHFFFAOYSA-N
XLogP11.16
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene with MolForge

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Related Compounds

6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene
CID 163254508
12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene
CID 163254430
23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene
CID 170524591
18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
CID 163254377
11-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15,17,19-nonaene
CID 134169373
1-[3-(2-naphtho[2,1-b][1]benzofuran-1-ylphenyl)quinoxalin-2-yl]-9-phenylcarbazole
CID 155474277
7-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)quinoxalin-2-yl]benzo[c]carbazole
CID 167289441
5-dibenzofuran-1-ylbenzimidazolo[1,2-a]benzimidazole
CID 121420234
N-phenanthren-3-yl-N-phenyl-11-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-3-amine
CID 176795994
1-propylnaphtho[2,1-b][1]benzofuran
CID 164945584
18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene
CID 163254423
4,20-dinaphthalen-1-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
CID 58461828

Frequently Asked Questions

What is the IUPAC name of 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene?
The IUPAC name of 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene (CID 163254523) is 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene.
What is the SMILES notation for 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene?
The canonical SMILES for 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene is CC(C)(C)Cc1cccc(CC(C)(C)C)c1B1c2c(oc3ccccc23)-n2c3c1ccc1cccc(c13)n1c3c(-c4cccc5ccccc45)cccc3nc21.
What is the InChIKey of 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene?
The InChIKey is GHMZOMDRAMJDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44BN3O/c1-50(2,3)29-33-18-11-19-34(30-51(4,5)6)44(33)52-39-28-27-32-17-13-25-41-43(32)47(39)55(48-45(52)38-21-9-10-26-42(38)56-48)49-53-40-24-14-23-37(46(40)54(41)49)36-22-12-16-31-15-7-8-20-35(31)36/h7-28H,29-30H2,1-6H3.
What are the key properties of 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene?
19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene has a molecular weight of 725.75 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene is sourced from PubChem (CID 163254523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).