CID 176617630

C105H62BN3 — CID 176617630

IUPAC—
SMILESc1ccc(-c2ccc(N3c4cc5c(cc4B4c6c3cc(-n3c7ccccc7c7ccccc73)cc6N(c3cccc6c3C3(c7ccccc7-c7ccccc73)c3ccccc3-6)c3ccc6c(c34)C3(c4ccccc4-c4ccccc43)c3ccccc3-6)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)107-96-62-90-80(75-37-12-17-43-83(75)103(90)81-41-15-4-29-67(81)68-30-5-16-42-82(68)103)61-91(96)106-101-97(107)59-66(108-92-50-24-13-38-76(92)77-39-14-25-51-93(77)108)60-98(101)109(94-52-26-40-78-73-35-10-22-48-88(73)104(99(78)94)84-44-18-6-31-69(84)70-32-7-19-45-85(70)104)95-58-57-79-74-36-11-23-49-89(74)105(100(79)102(95)106)86-46-20-8-33-71(86)72-34-9-21-47-87(72)105/h1-62H
InChIKeyUIZAYTZJZWWSEL-UHFFFAOYSA-N
MW1376.48 g/mol
LogP23.56
Rot. Bonds4

About CID 176617630

CID 176617630 (PubChem CID 176617630) has the molecular formula C105H62BN3 and a molecular weight of 1376.48 g/mol.

Molecular Properties

Compound NameCID 176617630
PubChem CID176617630
Molecular FormulaC105H62BN3
Molecular Weight1376.48 g/mol
Exact Mass1375.50
IUPAC Name—
SMILESc1ccc(-c2ccc(N3c4cc5c(cc4B4c6c3cc(-n3c7ccccc7c7ccccc73)cc6N(c3cccc6c3C3(c7ccccc7-c7ccccc73)c3ccccc3-6)c3ccc6c(c34)C3(c4ccccc4-c4ccccc43)c3ccccc3-6)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)107-96-62-90-80(75-37-12-17-43-83(75)103(90)81-41-15-4-29-67(81)68-30-5-16-42-82(68)103)61-91(96)106-101-97(107)59-66(108-92-50-24-13-38-76(92)77-39-14-25-51-93(77)108)60-98(101)109(94-52-26-40-78-73-35-10-22-48-88(73)104(99(78)94)84-44-18-6-31-69(84)70-32-7-19-45-85(70)104)95-58-57-79-74-36-11-23-49-89(74)105(100(79)102(95)106)86-46-20-8-33-71(86)72-34-9-21-47-87(72)105/h1-62H
InChIKeyUIZAYTZJZWWSEL-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 176617630 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

CID 176617545
CID 176617545
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
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]-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
CID 176617756
CID 176617756
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-(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-(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
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-(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 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

Frequently Asked Questions

What is the IUPAC name of CID 176617630?
The IUPAC name of CID 176617630 (CID 176617630) is not available.
What is the SMILES notation for CID 176617630?
The canonical SMILES for CID 176617630 is c1ccc(-c2ccc(N3c4cc5c(cc4B4c6c3cc(-n3c7ccccc7c7ccccc73)cc6N(c3cccc6c3C3(c7ccccc7-c7ccccc73)c3ccccc3-6)c3ccc6c(c34)C3(c4ccccc4-c4ccccc43)c3ccccc3-6)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of CID 176617630?
The InChIKey is UIZAYTZJZWWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H62BN3/c1-2-27-63(28-3-1)64-53-55-65(56-54-64)107-96-62-90-80(75-37-12-17-43-83(75)103(90)81-41-15-4-29-67(81)68-30-5-16-42-82(68)103)61-91(96)106-101-97(107)59-66(108-92-50-24-13-38-76(92)77-39-14-25-51-93(77)108)60-98(101)109(94-52-26-40-78-73-35-10-22-48-88(73)104(99(78)94)84-44-18-6-31-69(84)70-32-7-19-45-85(70)104)95-58-57-79-74-36-11-23-49-89(74)105(100(79)102(95)106)86-46-20-8-33-71(86)72-34-9-21-47-87(72)105/h1-62H.
What are the key properties of CID 176617630?
CID 176617630 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 176617630 is sourced from PubChem (CID 176617630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).