22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

C68H49BN2Si — CID 162701058

IUPAC22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
SMILESCC(C)(C)c1cccc(N2c3cc(-c4ccccc4)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc2c43)c1
InChIInChI=1S/C68H49BN2Si/c1-68(2,3)50-22-16-23-51(43-50)70-59-40-48(44-18-7-4-8-19-44)36-39-56(59)69-57-28-17-31-63-67(57)71(58-29-13-14-30-62(58)72(63,52-24-9-5-10-25-52)53-26-11-6-12-27-53)61-42-49(41-60(70)66(61)69)54-37-34-47-33-32-45-20-15-21-46-35-38-55(54)65(47)64(45)46/h4-43H,1-3H3
InChIKeyAYZSXIPBIQGRGT-UHFFFAOYSA-N
MW933.05 g/mol
LogP12.99
Rot. Bonds5

About 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (PubChem CID 162701058) has the molecular formula C68H49BN2Si and a molecular weight of 933.05 g/mol. Its IUPAC name is 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
PubChem CID162701058
Molecular FormulaC68H49BN2Si
Molecular Weight933.05 g/mol
Exact Mass932.38
IUPAC Name22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
SMILESCC(C)(C)c1cccc(N2c3cc(-c4ccccc4)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc2c43)c1
InChIInChI=1S/C68H49BN2Si/c1-68(2,3)50-22-16-23-51(43-50)70-59-40-48(44-18-7-4-8-19-44)36-39-56(59)69-57-28-17-31-63-67(57)71(58-29-13-14-30-62(58)72(63,52-24-9-5-10-25-52)53-26-11-6-12-27-53)61-42-49(41-60(70)66(61)69)54-37-34-47-33-32-45-20-15-21-46-35-38-55(54)65(47)64(45)46/h4-43H,1-3H3
InChIKeyAYZSXIPBIQGRGT-UHFFFAOYSA-N
XLogP12.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.05
LogP ≤ 512.99
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 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene with MolForge

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Related Compounds

22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene
CID 162700982
19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 162701035
6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine
CID 155645461
19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 162700977
4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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
CID 177085532
5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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
CID 168845264
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-5-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 177085335
4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-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-nonaene
CID 163797081
17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene
CID 169037875
18,24-bis(3,5-ditert-butylphenyl)-21-(4-phenylphenyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 170670160
19-tert-butyl-25-(4-tert-butylphenyl)-9,9-diphenylspiro[2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene-22,9'-fluorene];25-tert-butyl-9,9-diphenylspiro[2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene-22,9'-fluorene];19,25-ditert-butyl-9,9-diphenylspiro[2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene-22,9'-fluorene];9,9,22,22-tetraphenyl-2-aza-9,22-disila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene;9,9,25-triphenylspiro[2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene-22,9'-fluorene]
CID 163578509

Frequently Asked Questions

What is the IUPAC name of 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
The IUPAC name of 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (CID 162701058) is 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.
What is the SMILES notation for 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
The canonical SMILES for 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is CC(C)(C)c1cccc(N2c3cc(-c4ccccc4)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc2c43)c1.
What is the InChIKey of 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
The InChIKey is AYZSXIPBIQGRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49BN2Si/c1-68(2,3)50-22-16-23-51(43-50)70-59-40-48(44-18-7-4-8-19-44)36-39-56(59)69-57-28-17-31-63-67(57)71(58-29-13-14-30-62(58)72(63,52-24-9-5-10-25-52)53-26-11-6-12-27-53)61-42-49(41-60(70)66(61)69)54-37-34-47-33-32-45-20-15-21-46-35-38-55(54)65(47)64(45)46/h4-43H,1-3H3.
What are the key properties of 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene has a molecular weight of 933.05 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3-tert-butylphenyl)-9,9,19-triphenyl-25-pyren-1-yl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 162701058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).