7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole

C60H44BNO3 — CID 163796219

IUPAC7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole
SMILESCc1cc(C)c(-c2ccc3c(c2)Oc2cc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)cc4)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2O4)c(C)c1
InChIInChI=1S/C60H44BNO3/c1-33-23-35(3)58(36(4)24-33)40-17-21-48-54(27-40)64-56-29-42(30-57-60(56)61(48)49-22-18-41(28-55(49)65-57)59-37(5)25-34(2)26-38(59)6)39-15-19-43(20-16-39)62-50-13-9-7-11-44(50)46-31-47-45-12-8-10-14-52(45)63-53(47)32-51(46)62/h7-32H,1-6H3
InChIKeyNAZSRXMIUHMDJK-UHFFFAOYSA-N
MW837.83 g/mol
LogP14.26
Rot. Bonds4

About 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole

7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole (PubChem CID 163796219) has the molecular formula C60H44BNO3 and a molecular weight of 837.83 g/mol. Its IUPAC name is 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole
PubChem CID163796219
Molecular FormulaC60H44BNO3
Molecular Weight837.83 g/mol
Exact Mass837.34
IUPAC Name7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole
SMILESCc1cc(C)c(-c2ccc3c(c2)Oc2cc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)cc4)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2O4)c(C)c1
InChIInChI=1S/C60H44BNO3/c1-33-23-35(3)58(36(4)24-33)40-17-21-48-54(27-40)64-56-29-42(30-57-60(56)61(48)49-22-18-41(28-55(49)65-57)59-37(5)25-34(2)26-38(59)6)39-15-19-43(20-16-39)62-50-13-9-7-11-44(50)46-31-47-45-12-8-10-14-52(45)63-53(47)32-51(46)62/h7-32H,1-6H3
InChIKeyNAZSRXMIUHMDJK-UHFFFAOYSA-N
XLogP14.26
TPSA36.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.83
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole with MolForge

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Related Compounds

18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene
CID 144878922
9-[4-[5,17-bis(2-methylphenyl)-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 146861203
7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole
CID 163456454
18-(4-carbazol-9-ylphenyl)-11,25-diphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144879554
7-[4-(8-phenyldibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 171612092
7-[4-(4-carbazol-9-ylphenyl)phenyl]-10-phenyl-[1]benzofuro[2,3-b]carbazole
CID 167192760
9-(17-carbazol-9-yl-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(20),16,18-nonaen-5-yl)carbazole
CID 163701316
9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole
CID 144878930
9-[17-(3,6-dimethylcarbazol-9-yl)-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(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole
CID 144879634
11,18,25-triphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144878752
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
N-[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline
CID 118405567

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole (CID 163796219) is 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole is Cc1cc(C)c(-c2ccc3c(c2)Oc2cc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)cc4)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2O4)c(C)c1.
What is the InChIKey of 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is NAZSRXMIUHMDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44BNO3/c1-33-23-35(3)58(36(4)24-33)40-17-21-48-54(27-40)64-56-29-42(30-57-60(56)61(48)49-22-18-41(28-55(49)65-57)59-37(5)25-34(2)26-38(59)6)39-15-19-43(20-16-39)62-50-13-9-7-11-44(50)46-31-47-45-12-8-10-14-52(45)63-53(47)32-51(46)62/h7-32H,1-6H3.
What are the key properties of 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole?
7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 837.83 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5,17-bis(2,4,6-trimethylphenyl)-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]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 163796219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).