CID 176617768

C105H62BN3 — CID 176617768

IUPAC—
SMILESc1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc6c(c43)-c3ccccc3C63c4ccccc4-c4ccccc43)c3c(ccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)N5c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)108-95-61-66(107-91-50-24-13-35-73(91)74-36-14-25-51-92(74)107)62-96-100(95)106(90-59-57-89-99(102(90)108)77-39-12-23-48-86(77)105(89)82-44-19-8-33-71(82)72-34-9-20-45-83(72)105)101-94(60-58-88-98(101)76-38-11-22-47-85(76)104(88)80-42-17-6-31-69(80)70-32-7-18-43-81(70)104)109(96)93-52-26-49-87-97(93)75-37-10-21-46-84(75)103(87)78-40-15-4-29-67(78)68-30-5-16-41-79(68)103/h1-62H
InChIKeyGTIHXVXXDUZELX-UHFFFAOYSA-N
MW1376.48 g/mol
LogP23.56
Rot. Bonds4

About CID 176617768

CID 176617768 (PubChem CID 176617768) has the molecular formula C105H62BN3 and a molecular weight of 1376.48 g/mol.

Molecular Properties

Compound NameCID 176617768
PubChem CID176617768
Molecular FormulaC105H62BN3
Molecular Weight1376.48 g/mol
Exact Mass1375.50
IUPAC Name—
SMILESc1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc6c(c43)-c3ccccc3C63c4ccccc4-c4ccccc43)c3c(ccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)N5c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)108-95-61-66(107-91-50-24-13-35-73(91)74-36-14-25-51-92(74)107)62-96-100(95)106(90-59-57-89-99(102(90)108)77-39-12-23-48-86(77)105(89)82-44-19-8-33-71(82)72-34-9-20-45-83(72)105)101-94(60-58-88-98(101)76-38-11-22-47-85(76)104(88)80-42-17-6-31-69(80)70-32-7-18-43-81(70)104)109(96)93-52-26-49-87-97(93)75-37-10-21-46-84(75)103(87)78-40-15-4-29-67(78)68-30-5-16-41-79(68)103/h1-62H
InChIKeyGTIHXVXXDUZELX-UHFFFAOYSA-N
XLogP23.56
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.48
LogP ≤ 523.56
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

CID 176617756
CID 176617756
18-carbazol-9-yl-25-phenyl-21-(4-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene-6,9'-fluorene]
CID 176617608
18-carbazol-9-yl-25-phenyl-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene-6,9'-fluorene]
CID 176617729
18-carbazol-9-yl-25-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-21-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene-12,9'-fluorene]
CID 176617627
18-carbazol-9-yl-25-phenyl-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene-10,9'-fluorene]
CID 176617745
CID 176617760
CID 176617760
18-carbazol-9-yl-25-phenyl-15-(9,9'-spirobi[fluorene]-1-yl)-21-(9,9'-spirobi[fluorene]-3-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene-6,9'-fluorene]
CID 176617629
18-carbazol-9-yl-25-phenyl-21-(4-phenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene-12,9'-fluorene]
CID 176617601
CID 176617630
CID 176617630
CID 176617631
CID 176617631
18-carbazol-9-yl-25-phenyl-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene-12,9'-fluorene]
CID 176617757
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

Frequently Asked Questions

What is the IUPAC name of CID 176617768?
The IUPAC name of CID 176617768 (CID 176617768) is not available.
What is the SMILES notation for CID 176617768?
The canonical SMILES for CID 176617768 is c1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc6c(c43)-c3ccccc3C63c4ccccc4-c4ccccc43)c3c(ccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)N5c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of CID 176617768?
The InChIKey is GTIHXVXXDUZELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)108-95-61-66(107-91-50-24-13-35-73(91)74-36-14-25-51-92(74)107)62-96-100(95)106(90-59-57-89-99(102(90)108)77-39-12-23-48-86(77)105(89)82-44-19-8-33-71(82)72-34-9-20-45-83(72)105)101-94(60-58-88-98(101)76-38-11-22-47-85(76)104(88)80-42-17-6-31-69(80)70-32-7-18-43-81(70)104)109(96)93-52-26-49-87-97(93)75-37-10-21-46-84(75)103(87)78-40-15-4-29-67(78)68-30-5-16-41-79(68)103/h1-62H.
What are the key properties of CID 176617768?
CID 176617768 has a molecular weight of 1376.48 g/mol, XLogP of 23.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176617768 is sourced from PubChem (CID 176617768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).