CID 176617545

C105H62BN3 — CID 176617545

IUPAC—
SMILESc1ccc(-c2ccc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6cccc8c6C6(c9ccccc9-c9ccccc96)c6ccccc6-8)c6cc(-n8c9ccccc9c9ccccc98)cc3c64)C3(c4ccccc4-c4ccccc43)c3ccccc3-7)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)107-97-61-90-79(74-36-11-19-45-85(74)103(90)81-41-15-4-29-67(81)68-30-5-16-42-82(68)103)59-92(97)106-93-60-80-75-37-12-20-46-86(75)104(83-43-17-6-31-69(83)70-32-7-18-44-84(70)104)91(80)62-98(93)109(100-58-66(57-99(107)102(100)106)108-94-50-24-13-38-76(94)77-39-14-25-51-95(77)108)96-52-26-40-78-73-35-10-23-49-89(73)105(101(78)96)87-47-21-8-33-71(87)72-34-9-22-48-88(72)105/h1-62H
InChIKeyVSVXFOZOUYZKLQ-UHFFFAOYSA-N
MW1376.48 g/mol
LogP23.56
Rot. Bonds4

About CID 176617545

CID 176617545 (PubChem CID 176617545) has the molecular formula C105H62BN3 and a molecular weight of 1376.48 g/mol.

Molecular Properties

Compound NameCID 176617545
PubChem CID176617545
Molecular FormulaC105H62BN3
Molecular Weight1376.48 g/mol
Exact Mass1375.50
IUPAC Name—
SMILESc1ccc(-c2ccc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6cccc8c6C6(c9ccccc9-c9ccccc96)c6ccccc6-8)c6cc(-n8c9ccccc9c9ccccc98)cc3c64)C3(c4ccccc4-c4ccccc43)c3ccccc3-7)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)107-97-61-90-79(74-36-11-19-45-85(74)103(90)81-41-15-4-29-67(81)68-30-5-16-42-82(68)103)59-92(97)106-93-60-80-75-37-12-20-46-86(75)104(83-43-17-6-31-69(83)70-32-7-18-44-84(70)104)91(80)62-98(93)109(100-58-66(57-99(107)102(100)106)108-94-50-24-13-38-76(94)77-39-14-25-51-95(77)108)96-52-26-40-78-73-35-10-23-49-89(73)105(101(78)96)87-47-21-8-33-71(87)72-34-9-22-48-88(72)105/h1-62H
InChIKeyVSVXFOZOUYZKLQ-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 176617630
CID 176617630
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
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-21-(9,9'-spirobi[fluorene]-2-yl)-15-(9,9'-spirobi[fluorene]-3-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 176617582
18-carbazol-9-yl-25-phenyl-15,21-bis(9,9'-spirobi[fluorene]-1-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-4,9'-fluorene]
CID 176617612
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-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
CID 176617631
CID 176617631
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
18-carbazol-9-yl-25-phenyl-21-(4-phenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-4,9'-fluorene]
CID 176617494
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

Frequently Asked Questions

What is the IUPAC name of CID 176617545?
The IUPAC name of CID 176617545 (CID 176617545) is not available.
What is the SMILES notation for CID 176617545?
The canonical SMILES for CID 176617545 is c1ccc(-c2ccc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6cccc8c6C6(c9ccccc9-c9ccccc96)c6ccccc6-8)c6cc(-n8c9ccccc9c9ccccc98)cc3c64)C3(c4ccccc4-c4ccccc43)c3ccccc3-7)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of CID 176617545?
The InChIKey is VSVXFOZOUYZKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)107-97-61-90-79(74-36-11-19-45-85(74)103(90)81-41-15-4-29-67(81)68-30-5-16-42-82(68)103)59-92(97)106-93-60-80-75-37-12-20-46-86(75)104(83-43-17-6-31-69(83)70-32-7-18-44-84(70)104)91(80)62-98(93)109(100-58-66(57-99(107)102(100)106)108-94-50-24-13-38-76(94)77-39-14-25-51-95(77)108)96-52-26-40-78-73-35-10-23-49-89(73)105(101(78)96)87-47-21-8-33-71(87)72-34-9-22-48-88(72)105/h1-62H.
What are the key properties of CID 176617545?
CID 176617545 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 176617545 is sourced from PubChem (CID 176617545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).