CID 176617760

C105H62BN3 — CID 176617760

IUPAC—
SMILESc1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc6c(c43)C3(c4ccccc4-c4ccccc43)c3ccccc3-6)c3ccc4c(c3N5c3ccc5c(c3)-c3ccccc3C53c5ccccc5-c5ccccc53)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-26-63(27-3-1)64-50-52-65(53-51-64)108-96-61-67(107-94-48-24-13-37-77(94)78-38-14-25-49-95(78)107)62-97-100(96)106(92-58-55-79-74-34-10-22-46-89(74)104(98(79)101(92)108)85-42-18-6-30-70(85)71-31-7-19-43-86(71)104)93-59-56-80-75-35-11-23-47-90(75)105(87-44-20-8-32-72(87)73-33-9-21-45-88(73)105)99(80)102(93)109(97)66-54-57-91-81(60-66)76-36-12-17-41-84(76)103(91)82-39-15-4-28-68(82)69-29-5-16-40-83(69)103/h1-62H
InChIKeyLQFYYSNNEWJCOO-UHFFFAOYSA-N
MW1376.48 g/mol
LogP23.56
Rot. Bonds4

About CID 176617760

CID 176617760 (PubChem CID 176617760) has the molecular formula C105H62BN3 and a molecular weight of 1376.48 g/mol.

Molecular Properties

Compound NameCID 176617760
PubChem CID176617760
Molecular FormulaC105H62BN3
Molecular Weight1376.48 g/mol
Exact Mass1375.50
IUPAC Name—
SMILESc1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc6c(c43)C3(c4ccccc4-c4ccccc43)c3ccccc3-6)c3ccc4c(c3N5c3ccc5c(c3)-c3ccccc3C53c5ccccc5-c5ccccc53)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-26-63(27-3-1)64-50-52-65(53-51-64)108-96-61-67(107-94-48-24-13-37-77(94)78-38-14-25-49-95(78)107)62-97-100(96)106(92-58-55-79-74-34-10-22-46-89(74)104(98(79)101(92)108)85-42-18-6-30-70(85)71-31-7-19-43-86(71)104)93-59-56-80-75-35-11-23-47-90(75)105(87-44-20-8-32-72(87)73-33-9-21-45-88(73)105)99(80)102(93)109(97)66-54-57-91-81(60-66)76-36-12-17-41-84(76)103(91)82-39-15-4-28-68(82)69-29-5-16-40-83(69)103/h1-62H
InChIKeyLQFYYSNNEWJCOO-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'}

Analyze CID 176617760 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-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-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-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
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
CID 176617756
CID 176617756
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
CID 176617545
CID 176617545
18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-6,15,21-triaza-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
CID 176617435
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
CID 176617631
CID 176617631

Frequently Asked Questions

What is the IUPAC name of CID 176617760?
The IUPAC name of CID 176617760 (CID 176617760) is not available.
What is the SMILES notation for CID 176617760?
The canonical SMILES for CID 176617760 is c1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc6c(c43)C3(c4ccccc4-c4ccccc43)c3ccccc3-6)c3ccc4c(c3N5c3ccc5c(c3)-c3ccccc3C53c5ccccc5-c5ccccc53)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.
What is the InChIKey of CID 176617760?
The InChIKey is LQFYYSNNEWJCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H62BN3/c1-2-26-63(27-3-1)64-50-52-65(53-51-64)108-96-61-67(107-94-48-24-13-37-77(94)78-38-14-25-49-95(78)107)62-97-100(96)106(92-58-55-79-74-34-10-22-46-89(74)104(98(79)101(92)108)85-42-18-6-30-70(85)71-31-7-19-43-86(71)104)93-59-56-80-75-35-11-23-47-90(75)105(87-44-20-8-32-72(87)73-33-9-21-45-88(73)105)99(80)102(93)109(97)66-54-57-91-81(60-66)76-36-12-17-41-84(76)103(91)82-39-15-4-28-68(82)69-29-5-16-40-83(69)103/h1-62H.
What are the key properties of CID 176617760?
CID 176617760 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 176617760 is sourced from PubChem (CID 176617760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).