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]

C105H62BN3 — CID 176617679

IUPAC18-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]
SMILESc1ccc(-c2ccc3c(c2)B2c4cc5c(cc4N(c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)c4cc(-n6c7ccccc7c7ccccc76)cc(c42)N3c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-5)cc1
InChIInChI=1S/C105H62BN3/c1-2-28-63(29-3-1)64-56-57-94-90(58-64)106-91-61-78-73-37-11-19-46-83(73)104(81-44-17-6-32-68(81)69-33-7-18-45-82(69)104)89(78)62-97(91)109(96-55-26-41-76-72-36-10-22-49-86(72)105(101(76)96)84-47-20-8-34-70(84)71-35-9-21-48-85(71)105)99-60-65(107-92-52-24-13-38-74(92)75-39-14-25-53-93(75)107)59-98(102(99)106)108(94)95-54-27-51-88-100(95)77-40-12-23-50-87(77)103(88)79-42-15-4-30-66(79)67-31-5-16-43-80(67)103/h1-62H
InChIKeyJEMUXKBBYVXFAD-UHFFFAOYSA-N
MW1376.48 g/mol
LogP23.56
Rot. Bonds4

About 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]

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] (PubChem CID 176617679) has the molecular formula C105H62BN3 and a molecular weight of 1376.48 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name18-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]
PubChem CID176617679
Molecular FormulaC105H62BN3
Molecular Weight1376.48 g/mol
Exact Mass1375.50
IUPAC Name18-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]
SMILESc1ccc(-c2ccc3c(c2)B2c4cc5c(cc4N(c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)c4cc(-n6c7ccccc7c7ccccc76)cc(c42)N3c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-5)cc1
InChIInChI=1S/C105H62BN3/c1-2-28-63(29-3-1)64-56-57-94-90(58-64)106-91-61-78-73-37-11-19-46-83(73)104(81-44-17-6-32-68(81)69-33-7-18-45-82(69)104)89(78)62-97(91)109(96-55-26-41-76-72-36-10-22-49-86(72)105(101(76)96)84-47-20-8-34-70(84)71-35-9-21-48-85(71)105)99-60-65(107-92-52-24-13-38-74(92)75-39-14-25-53-93(75)107)59-98(102(99)106)108(94)95-54-27-51-88-100(95)77-40-12-23-50-87(77)103(88)79-42-15-4-30-66(79)67-31-5-16-43-80(67)103/h1-62H
InChIKeyJEMUXKBBYVXFAD-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 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] with MolForge

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Related Compounds

CID 176617545
CID 176617545
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-15,21-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 176617630
CID 176617630
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]-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
11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171416580
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
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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-c2ccc3c(c2)B2c4cc5c(cc4N(c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)c4cc(-n6c7ccccc7c7ccccc76)cc(c42)N3c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-5)cc1.
What is the InChIKey of 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]?
The InChIKey is JEMUXKBBYVXFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H62BN3/c1-2-28-63(29-3-1)64-56-57-94-90(58-64)106-91-61-78-73-37-11-19-46-83(73)104(81-44-17-6-32-68(81)69-33-7-18-45-82(69)104)89(78)62-97(91)109(96-55-26-41-76-72-36-10-22-49-86(72)105(101(76)96)84-47-20-8-34-70(84)71-35-9-21-48-85(71)105)99-60-65(107-92-52-24-13-38-74(92)75-39-14-25-53-93(75)107)59-98(102(99)106)108(94)95-54-27-51-88-100(95)77-40-12-23-50-87(77)103(88)79-42-15-4-30-66(79)67-31-5-16-43-80(67)103/h1-62H.
What are the key properties of 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]?
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] 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 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] is sourced from PubChem (CID 176617679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).