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

C49H30BN — CID 155767159

IUPAC9-(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
SMILESc1ccc(-c2ccc3c(c2)B2c4ccccc4-c4cccc(c42)C32c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C49H30BN/c1-2-13-31(14-3-1)32-25-27-42-45(29-32)50-44-22-9-5-16-35(44)38-19-12-21-43(48(38)50)49(42)40-20-8-4-15-34(40)39-30-33(26-28-41(39)49)51-46-23-10-6-17-36(46)37-18-7-11-24-47(37)51/h1-30H
InChIKeyGCLUYTADCKFRQR-UHFFFAOYSA-N
MW643.60 g/mol
LogP9.62
Rot. Bonds2

About 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

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 (PubChem CID 155767159) has the molecular formula C49H30BN and a molecular weight of 643.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID155767159
Molecular FormulaC49H30BN
Molecular Weight643.60 g/mol
Exact Mass643.25
IUPAC Name9-(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
SMILESc1ccc(-c2ccc3c(c2)B2c4ccccc4-c4cccc(c42)C32c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C49H30BN/c1-2-13-31(14-3-1)32-25-27-42-45(29-32)50-44-22-9-5-16-35(44)38-19-12-21-43(48(38)50)49(42)40-20-8-4-15-34(40)39-30-33(26-28-41(39)49)51-46-23-10-6-17-36(46)37-18-7-11-24-47(37)51/h1-30H
InChIKeyGCLUYTADCKFRQR-UHFFFAOYSA-N
XLogP9.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.60
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 176617760
CID 176617760
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
9-phenyl-3-(3'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-3-yl)carbazole
CID 138623650
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
9-naphthalen-2-yl-3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]carbazole
CID 130397941
CID 121385110
CID 121385110
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
5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 171596793
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)B2c4ccccc4-c4cccc(c42)C32c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is GCLUYTADCKFRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30BN/c1-2-13-31(14-3-1)32-25-27-42-45(29-32)50-44-22-9-5-16-35(44)38-19-12-21-43(48(38)50)49(42)40-20-8-4-15-34(40)39-30-33(26-28-41(39)49)51-46-23-10-6-17-36(46)37-18-7-11-24-47(37)51/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 643.60 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155767159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).