22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene

C44H37BN2O — CID 168759343

IUPAC22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5ccc6c7ccccc7oc6c5c5cccc3c54)c2c1
InChIInChI=1S/C44H37BN2O/c1-43(2,3)26-18-20-28-29-21-19-27(44(4,5)6)25-38(29)47(37(28)24-26)45-33-14-8-9-16-35(33)46-36-23-22-31-30-12-7-10-17-39(30)48-42(31)40(36)32-13-11-15-34(45)41(32)46/h7-25H,1-6H3
InChIKeyIUARNXJLIPCPID-UHFFFAOYSA-N
MW620.61 g/mol
LogP10.35
Rot. Bonds1

About 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene

22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene (PubChem CID 168759343) has the molecular formula C44H37BN2O and a molecular weight of 620.61 g/mol. Its IUPAC name is 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene.

Molecular Properties

Compound Name22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
PubChem CID168759343
Molecular FormulaC44H37BN2O
Molecular Weight620.61 g/mol
Exact Mass620.30
IUPAC Name22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5ccc6c7ccccc7oc6c5c5cccc3c54)c2c1
InChIInChI=1S/C44H37BN2O/c1-43(2,3)26-18-20-28-29-21-19-27(44(4,5)6)25-38(29)47(37(28)24-26)45-33-14-8-9-16-35(33)46-36-23-22-31-30-12-7-10-17-39(30)48-42(31)40(36)32-13-11-15-34(45)41(32)46/h7-25H,1-6H3
InChIKeyIUARNXJLIPCPID-UHFFFAOYSA-N
XLogP10.35
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene with MolForge

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Related Compounds

13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 156881636
22-(5-phenylindolo[3,2-c]carbazol-12-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
CID 168759740
9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene
CID 153454490
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 121328915
6-tert-butyl-20-oxa-2,10,23-triaza-1-boradecacyclo[20.12.1.123,30.02,10.04,9.011,35.013,21.014,19.024,29.034,36]hexatriaconta-4(9),5,7,11(35),12,14,16,18,21,24,26,28,30,32,34(36)-pentadecaen-3-one
CID 167514342
13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759394
4-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329171
13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene
CID 174129518
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061
N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine
CID 174127095
5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole
CID 176627053

Frequently Asked Questions

What is the IUPAC name of 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene?
The IUPAC name of 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene (CID 168759343) is 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene.
What is the SMILES notation for 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene?
The canonical SMILES for 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5ccc6c7ccccc7oc6c5c5cccc3c54)c2c1.
What is the InChIKey of 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene?
The InChIKey is IUARNXJLIPCPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN2O/c1-43(2,3)26-18-20-28-29-21-19-27(44(4,5)6)25-38(29)47(37(28)24-26)45-33-14-8-9-16-35(33)46-36-23-22-31-30-12-7-10-17-39(30)48-42(31)40(36)32-13-11-15-34(45)41(32)46/h7-25H,1-6H3.
What are the key properties of 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene?
22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene has a molecular weight of 620.61 g/mol, XLogP of 10.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene is sourced from PubChem (CID 168759343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).