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

C48H30BNO2 — CID 177104237

IUPAC9-[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
SMILESc1ccc(-c2cccc(-c3cc4c5c(c3)-c3ccccc3OB5c3cc(-c5ccccc5-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1
InChIInChI=1S/C48H30BNO2/c1-2-13-31(14-3-1)32-15-12-16-33(27-32)35-28-40-39-20-7-11-24-45(39)52-49-41-29-34(25-26-46(41)51-47(30-35)48(40)49)36-17-4-8-21-42(36)50-43-22-9-5-18-37(43)38-19-6-10-23-44(38)50/h1-30H
InChIKeyNLHNSDCKSCMVCD-UHFFFAOYSA-N
MW663.59 g/mol
LogP11.06
Rot. Bonds4

About 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

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 (PubChem CID 177104237) has the molecular formula C48H30BNO2 and a molecular weight of 663.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID177104237
Molecular FormulaC48H30BNO2
Molecular Weight663.59 g/mol
Exact Mass663.24
IUPAC Name9-[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
SMILESc1ccc(-c2cccc(-c3cc4c5c(c3)-c3ccccc3OB5c3cc(-c5ccccc5-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1
InChIInChI=1S/C48H30BNO2/c1-2-13-31(14-3-1)32-15-12-16-33(27-32)35-28-40-39-20-7-11-24-45(39)52-49-41-29-34(25-26-46(41)51-47(30-35)48(40)49)36-17-4-8-21-42(36)50-43-22-9-5-18-37(43)38-19-6-10-23-44(38)50/h1-30H
InChIKeyNLHNSDCKSCMVCD-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-[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 with MolForge

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Related Compounds

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
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-[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-[2-[11-(2-carbazol-9-ylphenyl)-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-17-yl]phenyl]carbazole
CID 177104053
9-[2-[11-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
CID 177105005
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-[2-[5-(4-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),14,16,18-nonaen-11-yl]phenyl]carbazole
CID 177104508
10-[3-[11-(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),14,16,18-nonaen-4-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 177105115
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-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl)phenyl]carbazole
CID 177104152
9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole
CID 177104398
9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
CID 177105216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(-c3cc4c5c(c3)-c3ccccc3OB5c3cc(-c5ccccc5-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1.
What is the InChIKey of 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?
The InChIKey is NLHNSDCKSCMVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO2/c1-2-13-31(14-3-1)32-15-12-16-33(27-32)35-28-40-39-20-7-11-24-45(39)52-49-41-29-34(25-26-46(41)51-47(30-35)48(40)49)36-17-4-8-21-42(36)50-43-22-9-5-18-37(43)38-19-6-10-23-44(38)50/h1-30H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 177104237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).