7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one

C52H41NO2 — CID 164757641

IUPAC7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cc3c(=O)c4ccc(C(C)(C)C)cc4oc3cc1-2
InChIInChI=1S/C52H41NO2/c1-50(2,3)30-19-22-34-39-29-48-40(49(54)37-23-20-31(51(4,5)6)26-47(37)55-48)28-44(39)52(43(34)25-30)41-16-10-7-13-33(41)38-27-32(21-24-42(38)52)53-45-17-11-8-14-35(45)36-15-9-12-18-46(36)53/h7-29H,1-6H3
InChIKeyXBUVVKSHLSTFHT-UHFFFAOYSA-N
MW711.91 g/mol
LogP12.98
Rot. Bonds1

About 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one

7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one (PubChem CID 164757641) has the molecular formula C52H41NO2 and a molecular weight of 711.91 g/mol. Its IUPAC name is 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one.

Molecular Properties

Compound Name7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
PubChem CID164757641
Molecular FormulaC52H41NO2
Molecular Weight711.91 g/mol
Exact Mass711.31
IUPAC Name7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cc3c(=O)c4ccc(C(C)(C)C)cc4oc3cc1-2
InChIInChI=1S/C52H41NO2/c1-50(2,3)30-19-22-34-39-29-48-40(49(54)37-23-20-31(51(4,5)6)26-47(37)55-48)28-44(39)52(43(34)25-30)41-16-10-7-13-33(41)38-27-32(21-24-42(38)52)53-45-17-11-8-14-35(45)36-15-9-12-18-46(36)53/h7-29H,1-6H3
InChIKeyXBUVVKSHLSTFHT-UHFFFAOYSA-N
XLogP12.98
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one with MolForge

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Related Compounds

9-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]xanthen-14-one
CID 164850101
3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
CID 164757627
CID 134551686
CID 134551686
CID 134551634
CID 134551634
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
23,37-bis(9-phenylcarbazol-2-yl)spiro[23,37-diazanonacyclo[26.11.0.02,7.08,13.014,26.016,24.017,22.030,38.031,36]nonatriaconta-1(28),2,4,6,8,10,12,14(26),15,17,19,21,24,29,31,33,35,38-octadecaene-27,9'-fluorene]
CID 134555366
CID 134551753
CID 134551753
bis(N-(4-carbazol-9-ylphenyl)-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine);2',7'-ditert-butyl-N-(4-carbazol-9-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 157386600
26-(9,9'-spirobi[fluorene]-3-yl)-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 154692291
9-(4-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-2'-ylphenyl)carbazole
CID 153483764
7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)indolo[2,3-b]carbazole
CID 122595613
5'-[9-(4-methylphenyl)carbazol-3-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 167052788

Frequently Asked Questions

What is the IUPAC name of 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
The IUPAC name of 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one (CID 164757641) is 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one.
What is the SMILES notation for 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
The canonical SMILES for 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cc3c(=O)c4ccc(C(C)(C)C)cc4oc3cc1-2.
What is the InChIKey of 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
The InChIKey is XBUVVKSHLSTFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41NO2/c1-50(2,3)30-19-22-34-39-29-48-40(49(54)37-23-20-31(51(4,5)6)26-47(37)55-48)28-44(39)52(43(34)25-30)41-16-10-7-13-33(41)38-27-32(21-24-42(38)52)53-45-17-11-8-14-35(45)36-15-9-12-18-46(36)53/h7-29H,1-6H3.
What are the key properties of 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one has a molecular weight of 711.91 g/mol, XLogP of 12.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one is sourced from PubChem (CID 164757641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).