CID 174047644

C100H58B2N2 — CID 174047644

IUPAC—
SMILESc1ccc(-c2ccccc2N2c3cc4c(cc3B3c5c2cc2c6c5-c5c7c3cccc7c(-c3ccccc3)c3cccc(c53)B6c3cc5c(cc3N2c2ccccc2-c2ccccc2)-c2ccccc2C52c3ccccc3-c3ccccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)cc1
InChIInChI=1S/C100H58B2N2/c1-4-28-59(29-5-1)62-34-16-24-52-86(62)103-88-54-72-68-40-14-22-48-78(68)99(74-44-18-10-36-64(74)65-37-11-19-45-75(65)99)80(72)56-84(88)101-82-50-26-42-70-92(61-32-8-3-9-33-61)71-43-27-51-83-94(71)95(93(70)82)96-97(101)90(103)58-91-98(96)102(83)85-57-81-73(55-89(85)104(91)87-53-25-17-35-63(87)60-30-6-2-7-31-60)69-41-15-23-49-79(69)100(81)76-46-20-12-38-66(76)67-39-13-21-47-77(67)100/h1-58H
InChIKeyBBOKOSSJQXXYRI-UHFFFAOYSA-N
MW1309.20 g/mol
LogP20.57
Rot. Bonds5

About CID 174047644

CID 174047644 (PubChem CID 174047644) has the molecular formula C100H58B2N2 and a molecular weight of 1309.20 g/mol.

Molecular Properties

Compound NameCID 174047644
PubChem CID174047644
Molecular FormulaC100H58B2N2
Molecular Weight1309.20 g/mol
Exact Mass1308.48
IUPAC Name—
SMILESc1ccc(-c2ccccc2N2c3cc4c(cc3B3c5c2cc2c6c5-c5c7c3cccc7c(-c3ccccc3)c3cccc(c53)B6c3cc5c(cc3N2c2ccccc2-c2ccccc2)-c2ccccc2C52c3ccccc3-c3ccccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)cc1
InChIInChI=1S/C100H58B2N2/c1-4-28-59(29-5-1)62-34-16-24-52-86(62)103-88-54-72-68-40-14-22-48-78(68)99(74-44-18-10-36-64(74)65-37-11-19-45-75(65)99)80(72)56-84(88)101-82-50-26-42-70-92(61-32-8-3-9-33-61)71-43-27-51-83-94(71)95(93(70)82)96-97(101)90(103)58-91-98(96)102(83)85-57-81-73(55-89(85)104(91)87-53-25-17-35-63(87)60-30-6-2-7-31-60)69-41-15-23-49-79(69)100(81)76-46-20-12-38-66(76)67-39-13-21-47-77(67)100/h1-58H
InChIKeyBBOKOSSJQXXYRI-UHFFFAOYSA-N
XLogP20.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.20
LogP ≤ 520.57
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_2', 'substructure': 'N/A'}

Analyze CID 174047644 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene]
CID 165164497
CID 176617545
CID 176617545
27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene
CID 176589782
18-carbazol-9-yl-25-phenyl-15-(9,9'-spirobi[fluorene]-1-yl)-21-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]
CID 176617679
11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-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 171399778
18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]
CID 169076642
10-[10-(4-phenylphenyl)-8-spiro[acridine-9,9'-fluorene]-10-ylanthracen-1-yl]spiro[acridine-9,9'-fluorene]
CID 155333863
11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-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 171416580
CID 176617630
CID 176617630
24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-fluorene]
CID 169076648
5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164715242
18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]
CID 176740970

Frequently Asked Questions

What is the IUPAC name of CID 174047644?
The IUPAC name of CID 174047644 (CID 174047644) is not available.
What is the SMILES notation for CID 174047644?
The canonical SMILES for CID 174047644 is c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5c2cc2c6c5-c5c7c3cccc7c(-c3ccccc3)c3cccc(c53)B6c3cc5c(cc3N2c2ccccc2-c2ccccc2)-c2ccccc2C52c3ccccc3-c3ccccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)cc1.
What is the InChIKey of CID 174047644?
The InChIKey is BBOKOSSJQXXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H58B2N2/c1-4-28-59(29-5-1)62-34-16-24-52-86(62)103-88-54-72-68-40-14-22-48-78(68)99(74-44-18-10-36-64(74)65-37-11-19-45-75(65)99)80(72)56-84(88)101-82-50-26-42-70-92(61-32-8-3-9-33-61)71-43-27-51-83-94(71)95(93(70)82)96-97(101)90(103)58-91-98(96)102(83)85-57-81-73(55-89(85)104(91)87-53-25-17-35-63(87)60-30-6-2-7-31-60)69-41-15-23-49-79(69)100(81)76-46-20-12-38-66(76)67-39-13-21-47-77(67)100/h1-58H.
What are the key properties of CID 174047644?
CID 174047644 has a molecular weight of 1309.20 g/mol, XLogP of 20.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174047644 is sourced from PubChem (CID 174047644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).