5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

C62H43BN4 — CID 171751200

IUPAC5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
SMILESCc1ccc2c(c1)c1c(n2C)N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2B1c1c(n(C)c2ccc(C)cc12)N3c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C62H43BN4/c1-36-24-30-54-52(32-36)58-61(64(54)3)66(38-26-28-48-44-18-7-5-14-40(44)42-16-9-11-20-46(42)50(48)34-38)56-22-13-23-57-60(56)63(58)59-53-33-37(2)25-31-55(53)65(4)62(59)67(57)39-27-29-49-45-19-8-6-15-41(45)43-17-10-12-21-47(43)51(49)35-39/h5-35H,1-4H3
InChIKeyWFXUKWOIKNKRAV-UHFFFAOYSA-N
MW854.87 g/mol
LogP14.29
Rot. Bonds2

About 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (PubChem CID 171751200) has the molecular formula C62H43BN4 and a molecular weight of 854.87 g/mol. Its IUPAC name is 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

Molecular Properties

Compound Name5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
PubChem CID171751200
Molecular FormulaC62H43BN4
Molecular Weight854.87 g/mol
Exact Mass854.36
IUPAC Name5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
SMILESCc1ccc2c(c1)c1c(n2C)N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2B1c1c(n(C)c2ccc(C)cc12)N3c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C62H43BN4/c1-36-24-30-54-52(32-36)58-61(64(54)3)66(38-26-28-48-44-18-7-5-14-40(44)42-16-9-11-20-46(42)50(48)34-38)56-22-13-23-57-60(56)63(58)59-53-33-37(2)25-31-55(53)65(4)62(59)67(57)39-27-29-49-45-19-8-6-15-41(45)43-17-10-12-21-47(43)51(49)35-39/h5-35H,1-4H3
InChIKeyWFXUKWOIKNKRAV-UHFFFAOYSA-N
XLogP14.29
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.87
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene with MolForge

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25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?
The IUPAC name of 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (CID 171751200) is 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.
What is the SMILES notation for 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?
The canonical SMILES for 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is Cc1ccc2c(c1)c1c(n2C)N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2B1c1c(n(C)c2ccc(C)cc12)N3c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?
The InChIKey is WFXUKWOIKNKRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43BN4/c1-36-24-30-54-52(32-36)58-61(64(54)3)66(38-26-28-48-44-18-7-5-14-40(44)42-16-9-11-20-46(42)50(48)34-38)56-22-13-23-57-60(56)63(58)59-53-33-37(2)25-31-55(53)65(4)62(59)67(57)39-27-29-49-45-19-8-6-15-41(45)43-17-10-12-21-47(43)51(49)35-39/h5-35H,1-4H3.
What are the key properties of 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?
5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene has a molecular weight of 854.87 g/mol, XLogP of 14.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,19,23-tetramethyl-11,17-di(triphenylen-2-yl)-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171751200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).