12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene

C62H45BN2 — CID 171751134

IUPAC12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene
SMILESc1cc2c3c(c1)N(c1cccc4c5ccccc5c5ccccc5c14)c1c(ccc4c1CCCC4)B3c1ccc3c(c1N2c1ccc2c4ccccc4c4ccccc4c2c1)CCCC3
InChIInChI=1S/C62H45BN2/c1-3-17-41-38(15-1)31-35-54-61(41)64(40-33-34-50-45-21-6-5-19-43(45)44-20-8-10-25-49(44)53(50)37-40)57-29-14-30-58-60(57)63(54)55-36-32-39-16-2-4-18-42(39)62(55)65(58)56-28-13-27-52-48-23-9-7-22-46(48)47-24-11-12-26-51(47)59(52)56/h5-14,19-37H,1-4,15-18H2
InChIKeyDELGUWROQJCNOA-UHFFFAOYSA-N
MW828.87 g/mol
LogP14.45
Rot. Bonds2

About 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene

12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene (PubChem CID 171751134) has the molecular formula C62H45BN2 and a molecular weight of 828.87 g/mol. Its IUPAC name is 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene.

Molecular Properties

Compound Name12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene
PubChem CID171751134
Molecular FormulaC62H45BN2
Molecular Weight828.87 g/mol
Exact Mass828.37
IUPAC Name12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene
SMILESc1cc2c3c(c1)N(c1cccc4c5ccccc5c5ccccc5c14)c1c(ccc4c1CCCC4)B3c1ccc3c(c1N2c1ccc2c4ccccc4c4ccccc4c2c1)CCCC3
InChIInChI=1S/C62H45BN2/c1-3-17-41-38(15-1)31-35-54-61(41)64(40-33-34-50-45-21-6-5-19-43(45)44-20-8-10-25-49(44)53(50)37-40)57-29-14-30-58-60(57)63(54)55-36-32-39-16-2-4-18-42(39)62(55)65(58)56-28-13-27-52-48-23-9-7-22-46(48)47-24-11-12-26-51(47)59(52)56/h5-14,19-37H,1-4,15-18H2
InChIKeyDELGUWROQJCNOA-UHFFFAOYSA-N
XLogP14.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.87
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene with MolForge

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Related Compounds

4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene
CID 171751434
3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 171751014
3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-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-nonaene
CID 171751098
14-triphenylen-1-yl-8-triphenylen-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
CID 171751273
6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene
CID 171751010
3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
CID 171751447
14-triphenylen-1-yl-8-triphenylen-2-yl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene
CID 171751357
17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene
CID 170519986
29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene
CID 168843279
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171740535
14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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-nonaene
CID 171728324

Frequently Asked Questions

What is the IUPAC name of 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene?
The IUPAC name of 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene (CID 171751134) is 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene.
What is the SMILES notation for 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene?
The canonical SMILES for 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene is c1cc2c3c(c1)N(c1cccc4c5ccccc5c5ccccc5c14)c1c(ccc4c1CCCC4)B3c1ccc3c(c1N2c1ccc2c4ccccc4c4ccccc4c2c1)CCCC3.
What is the InChIKey of 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene?
The InChIKey is DELGUWROQJCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45BN2/c1-3-17-41-38(15-1)31-35-54-61(41)64(40-33-34-50-45-21-6-5-19-43(45)44-20-8-10-25-49(44)53(50)37-40)57-29-14-30-58-60(57)63(54)55-36-32-39-16-2-4-18-42(39)62(55)65(58)56-28-13-27-52-48-23-9-7-22-46(48)47-24-11-12-26-51(47)59(52)56/h5-14,19-37H,1-4,15-18H2.
What are the key properties of 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene?
12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene has a molecular weight of 828.87 g/mol, XLogP of 14.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene is sourced from PubChem (CID 171751134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).