6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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

C90H54BN5O — CID 155637111

IUPAC6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc3c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)ccc5n-4c23)cc1
InChIInChI=1S/C90H54BN5O/c1-3-21-55(22-4-1)57-39-43-75-87(48-57)97-88-49-58(64-26-8-7-25-63(64)56-23-5-2-6-24-56)47-86-89(88)91(75)76-54-62(95-82-38-20-14-32-70(82)72-51-60(41-45-84(72)95)93-79-35-17-11-29-67(79)68-30-12-18-36-80(68)93)53-74-73-52-61(42-46-85(73)96(86)90(74)76)94-81-37-19-13-31-69(81)71-50-59(40-44-83(71)94)92-77-33-15-9-27-65(77)66-28-10-16-34-78(66)92/h1-54H
InChIKeyDWZWVZLTYFUMEE-UHFFFAOYSA-N
MW1232.27 g/mol
LogP21.11
Rot. Bonds7

About 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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

6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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 (PubChem CID 155637111) has the molecular formula C90H54BN5O and a molecular weight of 1232.27 g/mol. Its IUPAC name is 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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.

Molecular Properties

Compound Name6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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
PubChem CID155637111
Molecular FormulaC90H54BN5O
Molecular Weight1232.27 g/mol
Exact Mass1231.44
IUPAC Name6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc3c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)ccc5n-4c23)cc1
InChIInChI=1S/C90H54BN5O/c1-3-21-55(22-4-1)57-39-43-75-87(48-57)97-88-49-58(64-26-8-7-25-63(64)56-23-5-2-6-24-56)47-86-89(88)91(75)76-54-62(95-82-38-20-14-32-70(82)72-51-60(41-45-84(72)95)93-79-35-17-11-29-67(79)68-30-12-18-36-80(68)93)53-74-73-52-61(42-46-85(73)96(86)90(74)76)94-81-37-19-13-31-69(81)71-50-59(40-44-83(71)94)92-77-33-15-9-27-65(77)66-28-10-16-34-78(66)92/h1-54H
InChIKeyDWZWVZLTYFUMEE-UHFFFAOYSA-N
XLogP21.11
TPSA33.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.27
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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?
The IUPAC name of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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 155637111) is 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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.
What is the SMILES notation for 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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?
The canonical SMILES for 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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 is c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc3c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)ccc5n-4c23)cc1.
What is the InChIKey of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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?
The InChIKey is DWZWVZLTYFUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54BN5O/c1-3-21-55(22-4-1)57-39-43-75-87(48-57)97-88-49-58(64-26-8-7-25-63(64)56-23-5-2-6-24-56)47-86-89(88)91(75)76-54-62(95-82-38-20-14-32-70(82)72-51-60(41-45-84(72)95)93-79-35-17-11-29-67(79)68-30-12-18-36-80(68)93)53-74-73-52-61(42-46-85(73)96(86)90(74)76)94-81-37-19-13-31-69(81)71-50-59(40-44-83(71)94)92-77-33-15-9-27-65(77)66-28-10-16-34-78(66)92/h1-54H.
What are the key properties of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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?
6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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 has a molecular weight of 1232.27 g/mol, XLogP of 21.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-18-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 is sourced from PubChem (CID 155637111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).