(3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane

C56H38BN5OSi — CID 157198881

IUPAC(3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane
SMILESc1ccc(-n2c3c(c4ccccc42)Oc2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4c2B3c2c(c3ccccc3n2-c2ccccc2)N4c2cncnc2)cc1
InChIInChI=1S/C56H38BN5OSi/c1-6-20-39(21-7-1)61-48-32-18-16-30-46(48)53-55(61)57-52-50(60(53)41-36-58-38-59-37-41)34-45(64(42-24-10-3-11-25-42,43-26-12-4-13-27-43)44-28-14-5-15-29-44)35-51(52)63-54-47-31-17-19-33-49(47)62(56(54)57)40-22-8-2-9-23-40/h1-38H
InChIKeyAQOKMVLXULKHJP-UHFFFAOYSA-N
MW835.85 g/mol
LogP8.15
Rot. Bonds7

About (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane

(3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane (PubChem CID 157198881) has the molecular formula C56H38BN5OSi and a molecular weight of 835.85 g/mol. Its IUPAC name is (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane.

Molecular Properties

Compound Name(3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane
PubChem CID157198881
Molecular FormulaC56H38BN5OSi
Molecular Weight835.85 g/mol
Exact Mass835.29
IUPAC Name(3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane
SMILESc1ccc(-n2c3c(c4ccccc42)Oc2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4c2B3c2c(c3ccccc3n2-c2ccccc2)N4c2cncnc2)cc1
InChIInChI=1S/C56H38BN5OSi/c1-6-20-39(21-7-1)61-48-32-18-16-30-46(48)53-55(61)57-52-50(60(53)41-36-58-38-59-37-41)34-45(64(42-24-10-3-11-25-42,43-26-12-4-13-27-43)44-28-14-5-15-29-44)35-51(52)63-54-47-31-17-19-33-49(47)62(56(54)57)40-22-8-2-9-23-40/h1-38H
InChIKeyAQOKMVLXULKHJP-UHFFFAOYSA-N
XLogP8.15
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane with MolForge

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Related Compounds

[11-carbazol-9-yl-8,14-bis(4-carbazol-9-ylphenyl)-17-triphenylsilyl-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-nonaen-5-yl]-triphenylsilane
CID 168783838
[3,5-di(carbazol-9-yl)phenyl]-triphenylsilane
CID 53427855
bis(4-carbazol-9-ylphenyl)-diphenylsilane
CID 139043550
[3-carbazol-9-yl-4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-triphenylsilane
CID 170925410
triphenyl-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-triphenylsilylphenyl]silane
CID 168792001
21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene
CID 168794334
(3-carbazol-9-ylphenyl)-triphenylsilane
CID 58926933
[4-[11-carbazol-9-yl-6,16-diphenyl-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783329
[3-(11-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-triphenylsilane
CID 170925385
[4-[11-carbazol-9-yl-4,18-bis(triphenylsilyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783901
[1-carbazol-9-yl-9-(9-phenylcarbazol-2-yl)carbazol-3-yl]-triphenylsilane
CID 170516355
[32-(2,6-dimethylphenyl)-22,28-bis(2-methylphenyl)-15,25-bis(triphenylsilyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaen-35-yl]-triphenylsilane
CID 162713416

Frequently Asked Questions

What is the IUPAC name of (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane?
The IUPAC name of (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane (CID 157198881) is (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane.
What is the SMILES notation for (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane?
The canonical SMILES for (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane is c1ccc(-n2c3c(c4ccccc42)Oc2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4c2B3c2c(c3ccccc3n2-c2ccccc2)N4c2cncnc2)cc1.
What is the InChIKey of (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane?
The InChIKey is AQOKMVLXULKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38BN5OSi/c1-6-20-39(21-7-1)61-48-32-18-16-30-46(48)53-55(61)57-52-50(60(53)41-36-58-38-59-37-41)34-45(64(42-24-10-3-11-25-42,43-26-12-4-13-27-43)44-28-14-5-15-29-44)35-51(52)63-54-47-31-17-19-33-49(47)62(56(54)57)40-22-8-2-9-23-40/h1-38H.
What are the key properties of (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane?
(3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane has a molecular weight of 835.85 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,25-diphenyl-17-pyrimidin-5-yl-11-oxa-3,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-yl)-triphenylsilane is sourced from PubChem (CID 157198881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).