8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]

C61H50BN3 — CID 165165303

IUPAC8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]
SMILESCC(C)c1cc2c3c(c1)N(c1cccc(-n4c5ccccc5c5ccccc54)c1)c1cccc4c1B3c1c(cccc1C41C3CC4CC(C3)CC1C4)N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C61H50BN3/c1-37(2)42-34-56-60-57(35-42)65(47-16-10-15-46(36-47)64-52-21-8-6-17-48(52)49-18-7-9-22-53(49)64)55-24-12-20-51-59(55)62(60)58-50(61(51)43-30-38-29-39(32-43)33-44(61)31-38)19-11-23-54(58)63(56)45-27-25-41(26-28-45)40-13-4-3-5-14-40/h3-28,34-39,43-44H,29-33H2,1-2H3
InChIKeyAXXMETKAAUZQGR-UHFFFAOYSA-N
MW835.90 g/mol
LogP13.71
Rot. Bonds5

About 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]

8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane] (PubChem CID 165165303) has the molecular formula C61H50BN3 and a molecular weight of 835.90 g/mol. Its IUPAC name is 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane].

Molecular Properties

Compound Name8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]
PubChem CID165165303
Molecular FormulaC61H50BN3
Molecular Weight835.90 g/mol
Exact Mass835.41
IUPAC Name8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]
SMILESCC(C)c1cc2c3c(c1)N(c1cccc(-n4c5ccccc5c5ccccc54)c1)c1cccc4c1B3c1c(cccc1C41C3CC4CC(C3)CC1C4)N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C61H50BN3/c1-37(2)42-34-56-60-57(35-42)65(47-16-10-15-46(36-47)64-52-21-8-6-17-48(52)49-18-7-9-22-53(49)64)55-24-12-20-51-59(55)62(60)58-50(61(51)43-30-38-29-39(32-43)33-44(61)31-38)19-11-23-54(58)63(56)45-27-25-41(26-28-45)40-13-4-3-5-14-40/h3-28,34-39,43-44H,29-33H2,1-2H3
InChIKeyAXXMETKAAUZQGR-UHFFFAOYSA-N
XLogP13.71
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.90
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane] with MolForge

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Related Compounds

10-[9-[2-(3-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]spiro[acridine-9,2'-adamantane]
CID 163809128
triphenyl-[3-(3-spiro[acridine-9,2'-adamantane]-10-ylcarbazol-9-yl)phenyl]silane
CID 163761357
6-tert-butyl-9-(3-carbazol-9-ylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165276
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-4'-ylcarbazole
CID 164810227
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
CID 165165371
CID 165165371
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
10-(9-dibenzothiophen-2-ylcarbazol-3-yl)spiro[acridine-9,2'-adamantane]
CID 163667947
5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 155702300
2-[4-[3-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,2'-adamantane]
CID 166017926
10-(9-dibenzofuran-2-yl-6-spiro[acridine-9,2'-adamantane]-10-ylcarbazol-3-yl)spiro[acridine-9,2'-adamantane];[3-[3,6-di(spiro[acridine-9,2'-adamantane]-10-yl)carbazol-9-yl]phenyl]-triphenylsilane;10-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]spiro[acridine-9,2'-adamantane]
CID 163736332
8-phenyl-14-spiro[adamantane-2,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171579464

Frequently Asked Questions

What is the IUPAC name of 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]?
The IUPAC name of 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane] (CID 165165303) is 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane].
What is the SMILES notation for 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]?
The canonical SMILES for 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane] is CC(C)c1cc2c3c(c1)N(c1cccc(-n4c5ccccc5c5ccccc54)c1)c1cccc4c1B3c1c(cccc1C41C3CC4CC(C3)CC1C4)N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]?
The InChIKey is AXXMETKAAUZQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50BN3/c1-37(2)42-34-56-60-57(35-42)65(47-16-10-15-46(36-47)64-52-21-8-6-17-48(52)49-18-7-9-22-53(49)64)55-24-12-20-51-59(55)62(60)58-50(61(51)43-30-38-29-39(32-43)33-44(61)31-38)19-11-23-54(58)63(56)45-27-25-41(26-28-45)40-13-4-3-5-14-40/h3-28,34-39,43-44H,29-33H2,1-2H3.
What are the key properties of 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]?
8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane] has a molecular weight of 835.90 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane] is sourced from PubChem (CID 165165303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).