11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene

C48H31BN2O — CID 177105011

IUPAC11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)N(c3ccccc3)B3c5ccccc5Oc5cc(-n6c7ccccc7c7ccccc76)cc-4c53)c2)cc1
InChIInChI=1S/C48H31BN2O/c1-3-14-32(15-4-1)33-16-13-17-34(28-33)35-26-27-40-41-30-37(50-43-23-10-7-20-38(43)39-21-8-11-24-44(39)50)31-47-48(41)49(42-22-9-12-25-46(42)52-47)51(45(40)29-35)36-18-5-2-6-19-36/h1-31H
InChIKeyACUAPWPCJWKGFH-UHFFFAOYSA-N
MW662.60 g/mol
LogP11.15
Rot. Bonds4

About 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene

11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene (PubChem CID 177105011) has the molecular formula C48H31BN2O and a molecular weight of 662.60 g/mol. Its IUPAC name is 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene.

Molecular Properties

Compound Name11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
PubChem CID177105011
Molecular FormulaC48H31BN2O
Molecular Weight662.60 g/mol
Exact Mass662.25
IUPAC Name11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)N(c3ccccc3)B3c5ccccc5Oc5cc(-n6c7ccccc7c7ccccc76)cc-4c53)c2)cc1
InChIInChI=1S/C48H31BN2O/c1-3-14-32(15-4-1)33-16-13-17-34(28-33)35-26-27-40-41-30-37(50-43-23-10-7-20-38(43)39-21-8-11-24-44(39)50)31-47-48(41)49(42-22-9-12-25-46(42)52-47)51(45(40)29-35)36-18-5-2-6-19-36/h1-31H
InChIKeyACUAPWPCJWKGFH-UHFFFAOYSA-N
XLogP11.15
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene with MolForge

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Related Compounds

11-(2-carbazol-9-ylphenyl)-17-dibenzofuran-3-yl-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
CID 177103943
17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene
CID 168840434
5-carbazol-9-yl-11-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
CID 177103695
3-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 123773777
[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-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]-triphenylsilane
CID 177103627
[2-[11-(3-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-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]-triphenylsilane
CID 177105165
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
CID 123830554
9-[3-(17-phenyl-8-oxa-20-thia-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 177105247
9-[3-(4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]carbazole
CID 144878708
9-[17-(2-phenylphenyl)-8-oxa-20-thia-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]carbazole
CID 177103720
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3-(10-phenylanthracen-9-yl)carbazole
CID 171783235
3-carbazol-9-yl-9-[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),14,16,18-nonaen-11-yl]carbazole
CID 177104596

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene?
The IUPAC name of 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene (CID 177105011) is 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene.
What is the SMILES notation for 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene?
The canonical SMILES for 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene is c1ccc(-c2cccc(-c3ccc4c(c3)N(c3ccccc3)B3c5ccccc5Oc5cc(-n6c7ccccc7c7ccccc76)cc-4c53)c2)cc1.
What is the InChIKey of 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene?
The InChIKey is ACUAPWPCJWKGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2O/c1-3-14-32(15-4-1)33-16-13-17-34(28-33)35-26-27-40-41-30-37(50-43-23-10-7-20-38(43)39-21-8-11-24-44(39)50)31-47-48(41)49(42-22-9-12-25-46(42)52-47)51(45(40)29-35)36-18-5-2-6-19-36/h1-31H.
What are the key properties of 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene?
11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene has a molecular weight of 662.60 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene is sourced from PubChem (CID 177105011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).