CID 176617631

C118H68BN3 — CID 176617631

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4cc6c(cc4N5c4cccc5c4C4(c7ccccc7-c7ccccc74)c4ccccc4-5)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)c4ccc5c(c43)-c3ccccc3C53c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C118H68BN3/c1-15-45-88-71(30-1)72-31-2-16-46-89(72)115(88)99-56-26-12-43-86(99)111-100(115)62-63-103-114(111)121(69-60-61-82-79-38-7-21-51-94(79)116(101(82)64-69)90-47-17-3-32-73(90)74-33-4-18-48-91(74)116)109-65-70(120-105-57-27-13-41-83(105)84-42-14-28-58-106(84)120)66-110-113(109)119(103)104-67-87-81-40-11-22-52-95(81)117(92-49-19-5-34-75(92)76-35-6-20-50-93(76)117)102(87)68-108(104)122(110)107-59-29-44-85-80-39-10-25-55-98(80)118(112(85)107)96-53-23-8-36-77(96)78-37-9-24-54-97(78)118/h1-68H
InChIKeyJYEJMHWJUJKSSA-UHFFFAOYSA-N
MW1538.67 g/mol
LogP26.24
Rot. Bonds3

About CID 176617631

CID 176617631 (PubChem CID 176617631) has the molecular formula C118H68BN3 and a molecular weight of 1538.67 g/mol.

Molecular Properties

Compound NameCID 176617631
PubChem CID176617631
Molecular FormulaC118H68BN3
Molecular Weight1538.67 g/mol
Exact Mass1537.55
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4cc6c(cc4N5c4cccc5c4C4(c7ccccc7-c7ccccc74)c4ccccc4-5)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)c4ccc5c(c43)-c3ccccc3C53c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C118H68BN3/c1-15-45-88-71(30-1)72-31-2-16-46-89(72)115(88)99-56-26-12-43-86(99)111-100(115)62-63-103-114(111)121(69-60-61-82-79-38-7-21-51-94(79)116(101(82)64-69)90-47-17-3-32-73(90)74-33-4-18-48-91(74)116)109-65-70(120-105-57-27-13-41-83(105)84-42-14-28-58-106(84)120)66-110-113(109)119(103)104-67-87-81-40-11-22-52-95(81)117(92-49-19-5-34-75(92)76-35-6-20-50-93(76)117)102(87)68-108(104)122(110)107-59-29-44-85-80-39-10-25-55-98(80)118(112(85)107)96-53-23-8-36-77(96)78-37-9-24-54-97(78)118/h1-68H
InChIKeyJYEJMHWJUJKSSA-UHFFFAOYSA-N
XLogP26.24
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001538.67
LogP ≤ 526.24
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

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-(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
CID 176617545
CID 176617545
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
CID 176617760
CID 176617760
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-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 176617630
CID 176617630
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 176617768
CID 176617768

Frequently Asked Questions

What is the IUPAC name of CID 176617631?
The IUPAC name of CID 176617631 (CID 176617631) is not available.
What is the SMILES notation for CID 176617631?
The canonical SMILES for CID 176617631 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4cc6c(cc4N5c4cccc5c4C4(c7ccccc7-c7ccccc74)c4ccccc4-5)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)c4ccc5c(c43)-c3ccccc3C53c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of CID 176617631?
The InChIKey is JYEJMHWJUJKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H68BN3/c1-15-45-88-71(30-1)72-31-2-16-46-89(72)115(88)99-56-26-12-43-86(99)111-100(115)62-63-103-114(111)121(69-60-61-82-79-38-7-21-51-94(79)116(101(82)64-69)90-47-17-3-32-73(90)74-33-4-18-48-91(74)116)109-65-70(120-105-57-27-13-41-83(105)84-42-14-28-58-106(84)120)66-110-113(109)119(103)104-67-87-81-40-11-22-52-95(81)117(92-49-19-5-34-75(92)76-35-6-20-50-93(76)117)102(87)68-108(104)122(110)107-59-29-44-85-80-39-10-25-55-98(80)118(112(85)107)96-53-23-8-36-77(96)78-37-9-24-54-97(78)118/h1-68H.
What are the key properties of CID 176617631?
CID 176617631 has a molecular weight of 1538.67 g/mol, XLogP of 26.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176617631 is sourced from PubChem (CID 176617631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).