9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole

C57H34BN — CID 155767191

IUPAC9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole
SMILESc1ccc2c(c1)B1c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3cccc(c31)C21c2ccccc2-c2cc(-c3cccc4cc5ccccc5cc34)ccc21
InChIInChI=1S/C57H34BN/c1-2-14-36-32-46-37(31-35(36)13-1)15-11-19-40(46)38-27-30-49-47(33-38)41-16-3-6-21-48(41)57(49)50-22-7-8-24-52(50)58-53-34-39(28-29-42(53)45-20-12-23-51(57)56(45)58)59-54-25-9-4-17-43(54)44-18-5-10-26-55(44)59/h1-34H
InChIKeyFEGNEPSYVUDUME-UHFFFAOYSA-N
MW743.72 g/mol
LogP11.93
Rot. Bonds2

About 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole

9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole (PubChem CID 155767191) has the molecular formula C57H34BN and a molecular weight of 743.72 g/mol. Its IUPAC name is 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole.

Molecular Properties

Compound Name9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole
PubChem CID155767191
Molecular FormulaC57H34BN
Molecular Weight743.72 g/mol
Exact Mass743.28
IUPAC Name9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole
SMILESc1ccc2c(c1)B1c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3cccc(c31)C21c2ccccc2-c2cc(-c3cccc4cc5ccccc5cc34)ccc21
InChIInChI=1S/C57H34BN/c1-2-14-36-32-46-37(31-35(36)13-1)15-11-19-40(46)38-27-30-49-47(33-38)41-16-3-6-21-48(41)57(49)50-22-7-8-24-52(50)58-53-34-39(28-29-42(53)45-20-12-23-51(57)56(45)58)59-54-25-9-4-17-43(54)44-18-5-10-26-55(44)59/h1-34H
InChIKeyFEGNEPSYVUDUME-UHFFFAOYSA-N
XLogP11.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.72
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole with MolForge

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Related Compounds

9-(17-phenylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-3'-yl)carbazole
CID 155767159
bis(10-(4-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)-9,9-dimethylacridine);10-(3'-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-5-yl)phenothiazine;10-(4-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)phenothiazine
CID 162221941
3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine
CID 155767100
9-naphthalen-2-yl-3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]carbazole
CID 130397941
9-phenyl-3-(3'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-3-yl)carbazole
CID 138623650
CID 176617760
CID 176617760
9-[3-[4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2-pyridinyl]phenyl]carbazole
CID 130452824
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
CID 134551673
CID 134551673
5-phenyl-10-spiro[fluorene-9,9'-xanthene]-2'-ylbenzo[b]carbazole
CID 170038082
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
CID 121385110
CID 121385110

Frequently Asked Questions

What is the IUPAC name of 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole?
The IUPAC name of 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole (CID 155767191) is 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole.
What is the SMILES notation for 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole?
The canonical SMILES for 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole is c1ccc2c(c1)B1c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3cccc(c31)C21c2ccccc2-c2cc(-c3cccc4cc5ccccc5cc34)ccc21.
What is the InChIKey of 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole?
The InChIKey is FEGNEPSYVUDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34BN/c1-2-14-36-32-46-37(31-35(36)13-1)15-11-19-40(46)38-27-30-49-47(33-38)41-16-3-6-21-48(41)57(49)50-22-7-8-24-52(50)58-53-34-39(28-29-42(53)45-20-12-23-51(57)56(45)58)59-54-25-9-4-17-43(54)44-18-5-10-26-55(44)59/h1-34H.
What are the key properties of 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole?
9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole has a molecular weight of 743.72 g/mol, XLogP of 11.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole is sourced from PubChem (CID 155767191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).