19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene

C42H25BN2O — CID 163577372

IUPAC19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Oc4ccc6c7ccccc7n7c6c4B5c4ccccc4-7)ccc32)cc1
InChIInChI=1S/C42H25BN2O/c1-2-10-28(11-3-1)44-35-15-7-5-13-30(35)32-24-26(19-22-37(32)44)27-18-21-34-40(25-27)46-39-23-20-31-29-12-4-8-16-36(29)45-38-17-9-6-14-33(38)43(34)41(39)42(31)45/h1-25H
InChIKeyGEQOJWXNBFRLGZ-UHFFFAOYSA-N
MW584.49 g/mol
LogP8.48
Rot. Bonds2

About 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene

19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 163577372) has the molecular formula C42H25BN2O and a molecular weight of 584.49 g/mol. Its IUPAC name is 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
PubChem CID163577372
Molecular FormulaC42H25BN2O
Molecular Weight584.49 g/mol
Exact Mass584.21
IUPAC Name19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Oc4ccc6c7ccccc7n7c6c4B5c4ccccc4-7)ccc32)cc1
InChIInChI=1S/C42H25BN2O/c1-2-10-28(11-3-1)44-35-15-7-5-13-30(35)32-24-26(19-22-37(32)44)27-18-21-34-40(25-27)46-39-23-20-31-29-12-4-8-16-36(29)45-38-17-9-6-14-33(38)43(34)41(39)42(31)45/h1-25H
InChIKeyGEQOJWXNBFRLGZ-UHFFFAOYSA-N
XLogP8.48
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene with MolForge

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Related Compounds

2-(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)-9-phenylcarbazole;3-(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)-9-phenylcarbazole;4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159745329
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
N,N-diphenyl-5,17-bis(9-phenylcarbazol-3-yl)-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-amine
CID 153317209
35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436617
18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 157088387
14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169038257
31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
CID 169037998
35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436664
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]indolo[3,2-c]carbazole
CID 168757527
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
6,11,18,24-tetraphenyl-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 155637211
3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole
CID 157229126

Frequently Asked Questions

What is the IUPAC name of 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
The IUPAC name of 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene (CID 163577372) is 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene.
What is the SMILES notation for 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
The canonical SMILES for 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Oc4ccc6c7ccccc7n7c6c4B5c4ccccc4-7)ccc32)cc1.
What is the InChIKey of 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
The InChIKey is GEQOJWXNBFRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2O/c1-2-10-28(11-3-1)44-35-15-7-5-13-30(35)32-24-26(19-22-37(32)44)27-18-21-34-40(25-27)46-39-23-20-31-29-12-4-8-16-36(29)45-38-17-9-6-14-33(38)43(34)41(39)42(31)45/h1-25H.
What are the key properties of 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 584.49 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 163577372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).