18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C53H38BN3O2 — CID 176626642

IUPAC18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
SMILESCn1c2ccccc2c2cc3c(c(-n4c5ccccc5c5ccccc54)c21)Oc1cc(C(C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2
InChIInChI=1S/C53H38BN3O2/c1-53(2,3)31-27-47-49-48(28-31)59-52-40(54(49)39-26-25-32(29-46(39)58-47)56-42-21-11-6-15-33(42)34-16-7-12-22-43(34)56)30-38-37-19-5-10-20-41(37)55(4)50(38)51(52)57-44-23-13-8-17-35(44)36-18-9-14-24-45(36)57/h5-30H,1-4H3
InChIKeyAYZCVVUKQADOLP-UHFFFAOYSA-N
MW759.72 g/mol
LogP11.55
Rot. Bonds2

About 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176626642) has the molecular formula C53H38BN3O2 and a molecular weight of 759.72 g/mol. Its IUPAC name is 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
PubChem CID176626642
Molecular FormulaC53H38BN3O2
Molecular Weight759.72 g/mol
Exact Mass759.31
IUPAC Name18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
SMILESCn1c2ccccc2c2cc3c(c(-n4c5ccccc5c5ccccc54)c21)Oc1cc(C(C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2
InChIInChI=1S/C53H38BN3O2/c1-53(2,3)31-27-47-49-48(28-31)59-52-40(54(49)39-26-25-32(29-46(39)58-47)56-42-21-11-6-15-33(42)34-16-7-12-22-43(34)56)30-38-37-19-5-10-20-41(37)55(4)50(38)51(52)57-44-23-13-8-17-35(44)36-18-9-14-24-45(36)57/h5-30H,1-4H3
InChIKeyAYZCVVUKQADOLP-UHFFFAOYSA-N
XLogP11.55
TPSA33.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.72
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene with MolForge

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Related Compounds

11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038371
18-tert-butyl-6,11-di(carbazol-9-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 155637419
9-[5,17-bis(3,6-ditert-butylcarbazol-9-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-yl]-3,6-ditert-butylcarbazole
CID 167634808
6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
CID 177099416
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
11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176735701
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
17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038304
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)carbazole
CID 123830554
18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-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;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-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(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-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 157443551
3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole
CID 140728623
11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176736148

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
The IUPAC name of 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 176626642) is 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.
What is the SMILES notation for 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
The canonical SMILES for 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is Cn1c2ccccc2c2cc3c(c(-n4c5ccccc5c5ccccc54)c21)Oc1cc(C(C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2.
What is the InChIKey of 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
The InChIKey is AYZCVVUKQADOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38BN3O2/c1-53(2,3)31-27-47-49-48(28-31)59-52-40(54(49)39-26-25-32(29-46(39)58-47)56-42-21-11-6-15-33(42)34-16-7-12-22-43(34)56)30-38-37-19-5-10-20-41(37)55(4)50(38)51(52)57-44-23-13-8-17-35(44)36-18-9-14-24-45(36)57/h5-30H,1-4H3.
What are the key properties of 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 759.72 g/mol, XLogP of 11.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176626642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).