7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene

C84H48BN3O3 — CID 155637391

IUPAC7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
SMILESc1ccc(-c2ccccc2-c2cc3c(c(-c4ccccc4-c4ccccc4)c2)Oc2cccc4c2B3c2cc3c5cc(-n6c7ccccc7c7ccccc76)ccc5oc3c3c5c6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6ccc5n-4c23)cc1
InChIInChI=1S/C84H48BN3O3/c1-3-20-49(21-4-1)54-24-7-8-26-56(54)51-44-65(57-27-10-9-25-55(57)50-22-5-2-6-23-50)82-68(45-51)85-67-48-66-64-47-53(87-71-34-17-13-30-60(71)61-31-14-18-35-72(61)87)39-43-76(64)90-84(66)79-78-73(88(81(67)79)74-36-19-37-77(91-82)80(74)85)41-40-62-63-46-52(38-42-75(63)89-83(62)78)86-69-32-15-11-28-58(69)59-29-12-16-33-70(59)86/h1-48H
InChIKeyPHXNJPXCNPCWPY-UHFFFAOYSA-N
MW1158.14 g/mol
LogP20.38
Rot. Bonds6

About 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene

7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene (PubChem CID 155637391) has the molecular formula C84H48BN3O3 and a molecular weight of 1158.14 g/mol. Its IUPAC name is 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene.

Molecular Properties

Compound Name7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
PubChem CID155637391
Molecular FormulaC84H48BN3O3
Molecular Weight1158.14 g/mol
Exact Mass1157.38
IUPAC Name7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
SMILESc1ccc(-c2ccccc2-c2cc3c(c(-c4ccccc4-c4ccccc4)c2)Oc2cccc4c2B3c2cc3c5cc(-n6c7ccccc7c7ccccc76)ccc5oc3c3c5c6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6ccc5n-4c23)cc1
InChIInChI=1S/C84H48BN3O3/c1-3-20-49(21-4-1)54-24-7-8-26-56(54)51-44-65(57-27-10-9-25-55(57)50-22-5-2-6-23-50)82-68(45-51)85-67-48-66-64-47-53(87-71-34-17-13-30-60(71)61-31-14-18-35-72(61)87)39-43-76(64)90-84(66)79-78-73(88(81(67)79)74-36-19-37-77(91-82)80(74)85)41-40-62-63-46-52(38-42-75(63)89-83(62)78)86-69-32-15-11-28-58(69)59-29-12-16-33-70(59)86/h1-48H
InChIKeyPHXNJPXCNPCWPY-UHFFFAOYSA-N
XLogP20.38
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.14
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene with MolForge

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Related Compounds

6,11-di(carbazol-9-yl)-17,19,24-tris(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 155637201
23-tert-butyl-7,33-di(carbazol-9-yl)-16-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
CID 155637426
24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 155637331
6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 155637405
23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
CID 155637104
5-phenyl-12-[8-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazol-9-yl]dibenzofuran-4-yl]indolo[3,2-c]carbazole
CID 123179485
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-9-(1-phenylcarbazol-9-yl)-[1]benzofuro[3,2-c]carbazole
CID 171591444
17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 155637137
5-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-c]carbazole
CID 137401801
16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 160856158
9-[4-(11-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-6-yl)phenyl]carbazole
CID 123573713

Frequently Asked Questions

What is the IUPAC name of 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene?
The IUPAC name of 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene (CID 155637391) is 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene.
What is the SMILES notation for 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene?
The canonical SMILES for 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene is c1ccc(-c2ccccc2-c2cc3c(c(-c4ccccc4-c4ccccc4)c2)Oc2cccc4c2B3c2cc3c5cc(-n6c7ccccc7c7ccccc76)ccc5oc3c3c5c6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6ccc5n-4c23)cc1.
What is the InChIKey of 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene?
The InChIKey is PHXNJPXCNPCWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48BN3O3/c1-3-20-49(21-4-1)54-24-7-8-26-56(54)51-44-65(57-27-10-9-25-55(57)50-22-5-2-6-23-50)82-68(45-51)85-67-48-66-64-47-53(87-71-34-17-13-30-60(71)61-31-14-18-35-72(61)87)39-43-76(64)90-84(66)79-78-73(88(81(67)79)74-36-19-37-77(91-82)80(74)85)41-40-62-63-46-52(38-42-75(63)89-83(62)78)86-69-32-15-11-28-58(69)59-29-12-16-33-70(59)86/h1-48H.
What are the key properties of 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene?
7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene has a molecular weight of 1158.14 g/mol, XLogP of 20.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,33-di(carbazol-9-yl)-16,18-bis(2-phenylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14,16,18,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene is sourced from PubChem (CID 155637391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).