9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole

C48H30BNO2 — CID 177103621

IUPAC9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c3B(O4)c3cc(-c4ccccc4-n4c6ccccc6c6ccccc64)ccc3O5)c2)cc1
InChIInChI=1S/C48H30BNO2/c1-2-12-31(13-3-1)32-14-10-15-33(28-32)34-24-26-45-40(29-34)39-19-11-23-47-48(39)49(52-45)41-30-35(25-27-46(41)51-47)36-16-4-7-20-42(36)50-43-21-8-5-17-37(43)38-18-6-9-22-44(38)50/h1-30H
InChIKeyMBOIOALDPHLRFV-UHFFFAOYSA-N
MW663.59 g/mol
LogP11.06
Rot. Bonds4

About 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole

9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole (PubChem CID 177103621) has the molecular formula C48H30BNO2 and a molecular weight of 663.59 g/mol. Its IUPAC name is 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole
PubChem CID177103621
Molecular FormulaC48H30BNO2
Molecular Weight663.59 g/mol
Exact Mass663.24
IUPAC Name9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c3B(O4)c3cc(-c4ccccc4-n4c6ccccc6c6ccccc64)ccc3O5)c2)cc1
InChIInChI=1S/C48H30BNO2/c1-2-12-31(13-3-1)32-14-10-15-33(28-32)34-24-26-45-40(29-34)39-19-11-23-47-48(39)49(52-45)41-30-35(25-27-46(41)51-47)36-16-4-7-20-42(36)50-43-21-8-5-17-37(43)38-18-6-9-22-44(38)50/h1-30H
InChIKeyMBOIOALDPHLRFV-UHFFFAOYSA-N
XLogP11.06
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.59
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole with MolForge

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Related Compounds

9-[2-[11-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
CID 177104237
9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177103961
9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177104249
9-[2-(17-dibenzofuran-2-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl)phenyl]carbazole
CID 177104392
9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole
CID 177104457
9-[2-(17-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl)phenyl]carbazole
CID 177103821
9-[4-[11-(2-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
CID 177103633
9-(5-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl)carbazole
CID 177105122
9-[11-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]carbazole
CID 177104606
9-[2-[17-(2-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole
CID 177103802
9-(16-dibenzofuran-2-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl)carbazole
CID 177104375
9-(16-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl)carbazole
CID 177104235

Frequently Asked Questions

What is the IUPAC name of 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole?
The IUPAC name of 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole (CID 177103621) is 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole.
What is the SMILES notation for 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole?
The canonical SMILES for 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole is c1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c3B(O4)c3cc(-c4ccccc4-n4c6ccccc6c6ccccc64)ccc3O5)c2)cc1.
What is the InChIKey of 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole?
The InChIKey is MBOIOALDPHLRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO2/c1-2-12-31(13-3-1)32-14-10-15-33(28-32)34-24-26-45-40(29-34)39-19-11-23-47-48(39)49(52-45)41-30-35(25-27-46(41)51-47)36-16-4-7-20-42(36)50-43-21-8-5-17-37(43)38-18-6-9-22-44(38)50/h1-30H.
What are the key properties of 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole?
9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole has a molecular weight of 663.59 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[16-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-4-yl]phenyl]carbazole is sourced from PubChem (CID 177103621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).