1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole

C48H48BNO2 — CID 170546619

IUPAC1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5ccccc5c5cccc(C67CC8CC(CC(C8)C6)C7)c54)cc(c31)O2
InChIInChI=1S/C48H48BNO2/c1-46(2,3)31-14-16-40-37(21-31)49-38-22-32(47(4,5)6)15-17-41(38)52-43-24-33(23-42(51-40)44(43)49)50-39-13-8-7-10-34(39)35-11-9-12-36(45(35)50)48-25-28-18-29(26-48)20-30(19-28)27-48/h7-17,21-24,28-30H,18-20,25-27H2,1-6H3
InChIKeyORGRYYSGPGXFFO-UHFFFAOYSA-N
MW681.73 g/mol
LogP10.57
Rot. Bonds2

About 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole

1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole (PubChem CID 170546619) has the molecular formula C48H48BNO2 and a molecular weight of 681.73 g/mol. Its IUPAC name is 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole.

Molecular Properties

Compound Name1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole
PubChem CID170546619
Molecular FormulaC48H48BNO2
Molecular Weight681.73 g/mol
Exact Mass681.38
IUPAC Name1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5ccccc5c5cccc(C67CC8CC(CC(C8)C6)C7)c54)cc(c31)O2
InChIInChI=1S/C48H48BNO2/c1-46(2,3)31-14-16-40-37(21-31)49-38-22-32(47(4,5)6)15-17-41(38)52-43-24-33(23-42(51-40)44(43)49)50-39-13-8-7-10-34(39)35-11-9-12-36(45(35)50)48-25-28-18-29(26-48)20-30(19-28)27-48/h7-17,21-24,28-30H,18-20,25-27H2,1-6H3
InChIKeyORGRYYSGPGXFFO-UHFFFAOYSA-N
XLogP10.57
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.73
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole with MolForge

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Related Compounds

11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546421
1-(1-adamantyl)-9-(4,18-ditert-butyl-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)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole
CID 174065025
16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 170546537
24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 170546696
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)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 170546530
[9-(4,18-ditert-butyl-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)-8-triphenylsilylcarbazol-1-yl]-triphenylsilane
CID 170546614
N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-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-dodecaen-24-yl)carbazol-1-amine
CID 170546600
9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine
CID 170546686
24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 174064971
9-(4,18-ditert-butyl-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)-27,27-dimethyl-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 171449837
24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-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 174064960
11-[1,8-bis(1-adamantyl)carbazol-9-yl]-5,17-ditert-butyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170546577

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole?
The IUPAC name of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole (CID 170546619) is 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole.
What is the SMILES notation for 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole?
The canonical SMILES for 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5ccccc5c5cccc(C67CC8CC(CC(C8)C6)C7)c54)cc(c31)O2.
What is the InChIKey of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole?
The InChIKey is ORGRYYSGPGXFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48BNO2/c1-46(2,3)31-14-16-40-37(21-31)49-38-22-32(47(4,5)6)15-17-41(38)52-43-24-33(23-42(51-40)44(43)49)50-39-13-8-7-10-34(39)35-11-9-12-36(45(35)50)48-25-28-18-29(26-48)20-30(19-28)27-48/h7-17,21-24,28-30H,18-20,25-27H2,1-6H3.
What are the key properties of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole?
1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole has a molecular weight of 681.73 g/mol, XLogP of 10.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole is sourced from PubChem (CID 170546619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).