8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole

C115H76B3N3O — CID 159847957

IUPAC8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
SMILESc1ccc(-n2c3c(c4ccccc42)-c2ccccc2B(c2ccc(C4c5ccccc5-c5ccccc54)cc2)c2ccccc2-3)cc1.c1ccc(-n2c3ccccc3c3cc(B4c5ccccc5-c5oc6ccccc6c5-c5ccccc54)ccc32)cc1.c1ccc(B2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)cc1
InChIInChI=1S/C45H30BN.C38H24BNO.C32H22BN/c1-2-14-32(15-3-1)47-42-25-13-10-22-39(42)44-37-20-8-11-23-40(37)46(41-24-12-9-21-38(41)45(44)47)31-28-26-30(27-29-31)43-35-18-6-4-16-33(35)34-17-5-7-19-36(34)43;1-2-12-26(13-3-1)40-34-20-10-6-14-27(34)31-24-25(22-23-35(31)40)39-32-18-8-4-15-28(32)37-30-17-7-11-21-36(30)41-38(37)29-16-5-9-19-33(29)39;1-3-13-23(14-4-1)33-28-20-10-7-17-25(28)31-27-19-9-12-22-30(27)34(24-15-5-2-6-16-24)32(31)26-18-8-11-21-29(26)33/h1-29,43H;1-24H;1-22H
InChIKeyNPOBKLGUVBTBAH-UHFFFAOYSA-N
MW1548.33 g/mol
LogP22.44
Rot. Bonds7

About 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole

8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole (PubChem CID 159847957) has the molecular formula C115H76B3N3O and a molecular weight of 1548.33 g/mol. Its IUPAC name is 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
PubChem CID159847957
Molecular FormulaC115H76B3N3O
Molecular Weight1548.33 g/mol
Exact Mass1547.63
IUPAC Name8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
SMILESc1ccc(-n2c3c(c4ccccc42)-c2ccccc2B(c2ccc(C4c5ccccc5-c5ccccc54)cc2)c2ccccc2-3)cc1.c1ccc(-n2c3ccccc3c3cc(B4c5ccccc5-c5oc6ccccc6c5-c5ccccc54)ccc32)cc1.c1ccc(B2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)cc1
InChIInChI=1S/C45H30BN.C38H24BNO.C32H22BN/c1-2-14-32(15-3-1)47-42-25-13-10-22-39(42)44-37-20-8-11-23-40(37)46(41-24-12-9-21-38(41)45(44)47)31-28-26-30(27-29-31)43-35-18-6-4-16-33(35)34-17-5-7-19-36(34)43;1-2-12-26(13-3-1)40-34-20-10-6-14-27(34)31-24-25(22-23-35(31)40)39-32-18-8-4-15-28(32)37-30-17-7-11-21-36(30)41-38(37)29-16-5-9-19-33(29)39;1-3-13-23(14-4-1)33-28-20-10-7-17-25(28)31-27-19-9-12-22-30(27)34(24-15-5-2-6-16-24)32(31)26-18-8-11-21-29(26)33/h1-29,43H;1-24H;1-22H
InChIKeyNPOBKLGUVBTBAH-UHFFFAOYSA-N
XLogP22.44
TPSA27.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001548.33
LogP ≤ 522.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole with MolForge

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Related Compounds

9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole
CID 140863404
3-dibenzofuran-2-yl-6-[3-(6-dibenzofuran-2-yl-9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;3-dibenzofuran-2-yl-9-phenylcarbazole;3,6-di(dibenzofuran-2-yl)-9-phenylcarbazole;3-[8-(9H-fluoren-9-yl)dibenzofuran-2-yl]-9-phenylcarbazole;9-phenyl-3-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 161108968
3-[4-[(9R)-3-(3-carbazol-9-ylphenyl)-9H-fluoren-9-yl]phenyl]-9-(4-phenylphenyl)carbazole
CID 170074676
3-(9-dibenzofuran-2-yl-9H-fluoren-3-yl)-9-(3-dibenzofuran-2-ylphenyl)carbazole
CID 163643866
3-[9-(3-dibenzofuran-2-ylphenyl)-9H-fluoren-3-yl]-9-phenylcarbazole
CID 126753873
9-phenyl-3-[3-(9-phenylcarbazol-3-yl)-9H-fluoren-9-yl]carbazole
CID 118423662
5-[4-(9H-fluoren-9-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 166002881
24-phenyl-28-(9-phenyl-9H-fluoren-3-yl)-14-oxa-24-azaheptacyclo[19.11.0.02,7.08,13.015,20.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,15,17,19,21,23(31),25(30),26,28-pentadecaene
CID 130323535
5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
CID 58511406
9-phenyl-3-[9-[4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-6-(9-phenyl-9H-fluoren-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 167377397
9-[9-[4-[4-(2-carbazol-9-yl-9H-fluoren-9-yl)phenyl]phenyl]-9H-fluoren-2-yl]carbazole
CID 134379825
9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5,7-diphenyl-7H-indeno[2,1-b]carbazole;bis(5,12-diphenylindolo[3,2-c]carbazole);11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 158407162

Frequently Asked Questions

What is the IUPAC name of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
The IUPAC name of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole (CID 159847957) is 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole.
What is the SMILES notation for 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
The canonical SMILES for 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole is c1ccc(-n2c3c(c4ccccc42)-c2ccccc2B(c2ccc(C4c5ccccc5-c5ccccc54)cc2)c2ccccc2-3)cc1.c1ccc(-n2c3ccccc3c3cc(B4c5ccccc5-c5oc6ccccc6c5-c5ccccc54)ccc32)cc1.c1ccc(B2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)cc1.
What is the InChIKey of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
The InChIKey is NPOBKLGUVBTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BN.C38H24BNO.C32H22BN/c1-2-14-32(15-3-1)47-42-25-13-10-22-39(42)44-37-20-8-11-23-40(37)46(41-24-12-9-21-38(41)45(44)47)31-28-26-30(27-29-31)43-35-18-6-4-16-33(35)34-17-5-7-19-36(34)43;1-2-12-26(13-3-1)40-34-20-10-6-14-27(34)31-24-25(22-23-35(31)40)39-32-18-8-4-15-28(32)37-30-17-7-11-21-36(30)41-38(37)29-16-5-9-19-33(29)39;1-3-13-23(14-4-1)33-28-20-10-7-17-25(28)31-27-19-9-12-22-30(27)34(24-15-5-2-6-16-24)32(31)26-18-8-11-21-29(26)33/h1-29,43H;1-24H;1-22H.
What are the key properties of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole has a molecular weight of 1548.33 g/mol, XLogP of 22.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole is sourced from PubChem (CID 159847957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).