CID 155625456

C89H58BN3 — CID 155625456

IUPAC—
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6c3-c3ccccc3C63c6ccccc6-c6ccccc63)B5c3ccc5c(c3N4c3ccccc3)-c3ccccc3C53c4ccccc4-c4ccccc43)cccc21
InChIInChI=1S/C89H58BN3/c1-87(2)66-40-19-16-37-63(66)81-73(87)47-26-48-78(81)91(55-27-6-3-7-28-55)58-53-79-84-80(54-58)93(57-31-10-5-11-32-57)86-77(52-50-75-83(86)65-39-18-25-46-72(65)89(75)69-43-22-14-35-61(69)62-36-15-23-44-70(62)89)90(84)76-51-49-74-82(85(76)92(79)56-29-8-4-9-30-56)64-38-17-24-45-71(64)88(74)67-41-20-12-33-59(67)60-34-13-21-42-68(60)88/h3-54H,1-2H3
InChIKeyRWDXGQFWQNQMLR-UHFFFAOYSA-N
MW1180.28 g/mol
LogP20.23
Rot. Bonds5

About CID 155625456

CID 155625456 (PubChem CID 155625456) has the molecular formula C89H58BN3 and a molecular weight of 1180.28 g/mol.

Molecular Properties

Compound NameCID 155625456
PubChem CID155625456
Molecular FormulaC89H58BN3
Molecular Weight1180.28 g/mol
Exact Mass1179.47
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6c3-c3ccccc3C63c6ccccc6-c6ccccc63)B5c3ccc5c(c3N4c3ccccc3)-c3ccccc3C53c4ccccc4-c4ccccc43)cccc21
InChIInChI=1S/C89H58BN3/c1-87(2)66-40-19-16-37-63(66)81-73(87)47-26-48-78(81)91(55-27-6-3-7-28-55)58-53-79-84-80(54-58)93(57-31-10-5-11-32-57)86-77(52-50-75-83(86)65-39-18-25-46-72(65)89(75)69-43-22-14-35-61(69)62-36-15-23-44-70(62)89)90(84)76-51-49-74-82(85(76)92(79)56-29-8-4-9-30-56)64-38-17-24-45-71(64)88(74)67-41-20-12-33-59(67)60-34-13-21-42-68(60)88/h3-54H,1-2H3
InChIKeyRWDXGQFWQNQMLR-UHFFFAOYSA-N
XLogP20.23
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.28
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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,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-(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
CID 155625342
CID 155625342
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-(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
N,N,10-triphenylspiro[acridine-9,9'-fluorene]-4'-amine
CID 134309245
N,14-diphenyl-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine
CID 130264530
N,10-diphenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 135168805
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
N-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-4-amine
CID 167177633

Frequently Asked Questions

What is the IUPAC name of CID 155625456?
The IUPAC name of CID 155625456 (CID 155625456) is not available.
What is the SMILES notation for CID 155625456?
The canonical SMILES for CID 155625456 is CC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6c3-c3ccccc3C63c6ccccc6-c6ccccc63)B5c3ccc5c(c3N4c3ccccc3)-c3ccccc3C53c4ccccc4-c4ccccc43)cccc21.
What is the InChIKey of CID 155625456?
The InChIKey is RWDXGQFWQNQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H58BN3/c1-87(2)66-40-19-16-37-63(66)81-73(87)47-26-48-78(81)91(55-27-6-3-7-28-55)58-53-79-84-80(54-58)93(57-31-10-5-11-32-57)86-77(52-50-75-83(86)65-39-18-25-46-72(65)89(75)69-43-22-14-35-61(69)62-36-15-23-44-70(62)89)90(84)76-51-49-74-82(85(76)92(79)56-29-8-4-9-30-56)64-38-17-24-45-71(64)88(74)67-41-20-12-33-59(67)60-34-13-21-42-68(60)88/h3-54H,1-2H3.
What are the key properties of CID 155625456?
CID 155625456 has a molecular weight of 1180.28 g/mol, XLogP of 20.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155625456 is sourced from PubChem (CID 155625456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).