CID 155625342

C86H52BN3S — CID 155625342

IUPAC—
SMILESc1ccc(N2c3cc(N(c4ccccc4)c4cccc5sc6ccccc6c45)cc4c3B(c3ccc5c(c32)-c2ccccc2C52c3ccccc3-c3ccccc32)c2ccc3c(c2N4c2ccccc2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C86H52BN3S/c1-4-25-53(26-5-1)88(74-44-24-46-78-81(74)63-37-16-23-45-77(63)91-78)56-51-75-82-76(52-56)90(55-29-8-3-9-30-55)84-73(50-48-71-80(84)62-36-15-22-43-69(62)86(71)66-40-19-12-33-59(66)60-34-13-20-41-67(60)86)87(82)72-49-47-70-79(83(72)89(75)54-27-6-2-7-28-54)61-35-14-21-42-68(61)85(70)64-38-17-10-31-57(64)58-32-11-18-39-65(58)85/h1-52H
InChIKeySINMRNXGMSGEBN-UHFFFAOYSA-N
MW1170.26 g/mol
LogP20.29
Rot. Bonds5

About CID 155625342

CID 155625342 (PubChem CID 155625342) has the molecular formula C86H52BN3S and a molecular weight of 1170.26 g/mol.

Molecular Properties

Compound NameCID 155625342
PubChem CID155625342
Molecular FormulaC86H52BN3S
Molecular Weight1170.26 g/mol
Exact Mass1169.40
IUPAC Name—
SMILESc1ccc(N2c3cc(N(c4ccccc4)c4cccc5sc6ccccc6c45)cc4c3B(c3ccc5c(c32)-c2ccccc2C52c3ccccc3-c3ccccc32)c2ccc3c(c2N4c2ccccc2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C86H52BN3S/c1-4-25-53(26-5-1)88(74-44-24-46-78-81(74)63-37-16-23-45-77(63)91-78)56-51-75-82-76(52-56)90(55-29-8-3-9-30-55)84-73(50-48-71-80(84)62-36-15-22-43-69(62)86(71)66-40-19-12-33-59(66)60-34-13-20-41-67(60)86)87(82)72-49-47-70-79(83(72)89(75)54-27-6-2-7-28-54)61-35-14-21-42-68(61)85(70)64-38-17-10-31-57(64)58-32-11-18-39-65(58)85/h1-52H
InChIKeySINMRNXGMSGEBN-UHFFFAOYSA-N
XLogP20.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.26
LogP ≤ 520.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 155625453
N,6,6,15,21,30,30-heptakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine;6,6,30,30-tetramethyl-N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine;N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 158549706
N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine
CID 155625385
CID 155625456
CID 155625456
N-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-6,6-dimethyl-N,15,21-triphenylspiro[15,21-diaza-6-sila-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine
CID 155625386
N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 155625347
N,6,6,15,21,30,30-heptakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine;6,6,30,30-tetramethyl-N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine;6,6,30,30-tetramethyl-N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-6,30-disila-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 159595888
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(9,9-dimethylfluoren-4-yl)-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 155625423
15-N,25-N-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932488
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 156664835

Frequently Asked Questions

What is the IUPAC name of CID 155625342?
The IUPAC name of CID 155625342 (CID 155625342) is not available.
What is the SMILES notation for CID 155625342?
The canonical SMILES for CID 155625342 is c1ccc(N2c3cc(N(c4ccccc4)c4cccc5sc6ccccc6c45)cc4c3B(c3ccc5c(c32)-c2ccccc2C52c3ccccc3-c3ccccc32)c2ccc3c(c2N4c2ccccc2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of CID 155625342?
The InChIKey is SINMRNXGMSGEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52BN3S/c1-4-25-53(26-5-1)88(74-44-24-46-78-81(74)63-37-16-23-45-77(63)91-78)56-51-75-82-76(52-56)90(55-29-8-3-9-30-55)84-73(50-48-71-80(84)62-36-15-22-43-69(62)86(71)66-40-19-12-33-59(66)60-34-13-20-41-67(60)86)87(82)72-49-47-70-79(83(72)89(75)54-27-6-2-7-28-54)61-35-14-21-42-68(61)85(70)64-38-17-10-31-57(64)58-32-11-18-39-65(58)85/h1-52H.
What are the key properties of CID 155625342?
CID 155625342 has a molecular weight of 1170.26 g/mol, XLogP of 20.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155625342 is sourced from PubChem (CID 155625342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).