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

C48H30BNO — CID 155637211

IUPAC6,11,18,24-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
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2B3c2cc(-c3ccccc3)cc3c5cc(-c6ccccc6)ccc5n-4c23)cc1
InChIInChI=1S/C48H30BNO/c1-5-13-31(14-6-1)35-22-24-43-39(25-35)40-26-37(33-17-9-3-10-18-33)27-42-48(40)50(43)44-28-38(34-19-11-4-12-20-34)30-46-47(44)49(42)41-23-21-36(29-45(41)51-46)32-15-7-2-8-16-32/h1-30H
InChIKeyFNJCRWMBPSKBDQ-UHFFFAOYSA-N
MW647.59 g/mol
LogP10.39
Rot. Bonds4

About 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

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 (PubChem CID 155637211) has the molecular formula C48H30BNO and a molecular weight of 647.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,11,18,24-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
PubChem CID155637211
Molecular FormulaC48H30BNO
Molecular Weight647.59 g/mol
Exact Mass647.24
IUPAC Name6,11,18,24-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
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2B3c2cc(-c3ccccc3)cc3c5cc(-c6ccccc6)ccc5n-4c23)cc1
InChIInChI=1S/C48H30BNO/c1-5-13-31(14-6-1)35-22-24-43-39(25-35)40-26-37(33-17-9-3-10-18-33)27-42-48(40)50(43)44-28-38(34-19-11-4-12-20-34)30-46-47(44)49(42)41-23-21-36(29-45(41)51-46)32-15-7-2-8-16-32/h1-30H
InChIKeyFNJCRWMBPSKBDQ-UHFFFAOYSA-N
XLogP10.39
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

24-methyl-6,11,18-triphenyl-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 155637153
6,11,18-triphenyl-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
CID 155637410
24-methyl-6,11,17-triphenyl-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 155637364
17-tert-butyl-6,11-diphenyl-24-(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(20),16,18,22,24-dodecaene
CID 155637245
4-(6,11-ditert-butyl-18-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-dodecaen-24-yl)benzonitrile
CID 155637393
17-tert-butyl-24-phenyl-6,11-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(20),16,18,22,24-dodecaene
CID 155637122
18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-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)-2-methylpropyl]phenyl]-11-phenyl-24-(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(20),16,18,22,24-dodecaene
CID 174104890
17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
CID 146978930
24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-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 155637088
17,21-bis(2,6-dimethylphenyl)-9,14,24,29-tetraphenyl-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 167378412
16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-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 168725406
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2B3c2cc(-c3ccccc3)cc3c5cc(-c6ccccc6)ccc5n-4c23)cc1.
What is the InChIKey of 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?
The InChIKey is FNJCRWMBPSKBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO/c1-5-13-31(14-6-1)35-22-24-43-39(25-35)40-26-37(33-17-9-3-10-18-33)27-42-48(40)50(43)44-28-38(34-19-11-4-12-20-34)30-46-47(44)49(42)41-23-21-36(29-45(41)51-46)32-15-7-2-8-16-32/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 647.59 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155637211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).