6,11-bis(3-carbazol-9-ylcarbazol-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

C96H58BN5O — CID 155637164

IUPAC6,11-bis(3-carbazol-9-ylcarbazol-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
SMILESc1ccc(-c2ccccc2-c2cc3c(c(-c4ccccc4-c4ccccc4)c2)Oc2cccc4c2B3c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc3c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)ccc5n-4c23)cc1
InChIInChI=1S/C96H58BN5O/c1-3-24-59(25-4-1)66-28-7-8-30-68(66)61-52-80(69-31-10-9-29-67(69)60-26-5-2-6-27-60)96-82(53-61)97-81-58-65(101-88-43-22-16-37-75(88)77-55-63(47-50-90(77)101)99-85-40-19-13-34-72(85)73-35-14-20-41-86(73)99)57-79-78-56-64(48-51-91(78)102(95(79)81)92-44-23-45-93(103-96)94(92)97)100-87-42-21-15-36-74(87)76-54-62(46-49-89(76)100)98-83-38-17-11-32-70(83)71-33-12-18-39-84(71)98/h1-58H
InChIKeyTVHBQNXTNYHGRR-UHFFFAOYSA-N
MW1308.37 g/mol
LogP22.78
Rot. Bonds8

About 6,11-bis(3-carbazol-9-ylcarbazol-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

6,11-bis(3-carbazol-9-ylcarbazol-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 (PubChem CID 155637164) has the molecular formula C96H58BN5O and a molecular weight of 1308.37 g/mol. Its IUPAC name is 6,11-bis(3-carbazol-9-ylcarbazol-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.

Molecular Properties

Compound Name6,11-bis(3-carbazol-9-ylcarbazol-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
PubChem CID155637164
Molecular FormulaC96H58BN5O
Molecular Weight1308.37 g/mol
Exact Mass1307.47
IUPAC Name6,11-bis(3-carbazol-9-ylcarbazol-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
SMILESc1ccc(-c2ccccc2-c2cc3c(c(-c4ccccc4-c4ccccc4)c2)Oc2cccc4c2B3c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc3c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)ccc5n-4c23)cc1
InChIInChI=1S/C96H58BN5O/c1-3-24-59(25-4-1)66-28-7-8-30-68(66)61-52-80(69-31-10-9-29-67(69)60-26-5-2-6-27-60)96-82(53-61)97-81-58-65(101-88-43-22-16-37-75(88)77-55-63(47-50-90(77)101)99-85-40-19-13-34-72(85)73-35-14-20-41-86(73)99)57-79-78-56-64(48-51-91(78)102(95(79)81)92-44-23-45-93(103-96)94(92)97)100-87-42-21-15-36-74(87)76-54-62(46-49-89(76)100)98-83-38-17-11-32-70(83)71-33-12-18-39-84(71)98/h1-58H
InChIKeyTVHBQNXTNYHGRR-UHFFFAOYSA-N
XLogP22.78
TPSA33.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.37
LogP ≤ 522.78
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11-bis(3-carbazol-9-ylcarbazol-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?
The IUPAC name of 6,11-bis(3-carbazol-9-ylcarbazol-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 155637164) is 6,11-bis(3-carbazol-9-ylcarbazol-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.
What is the SMILES notation for 6,11-bis(3-carbazol-9-ylcarbazol-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?
The canonical SMILES for 6,11-bis(3-carbazol-9-ylcarbazol-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 is c1ccc(-c2ccccc2-c2cc3c(c(-c4ccccc4-c4ccccc4)c2)Oc2cccc4c2B3c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc3c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)ccc5n-4c23)cc1.
What is the InChIKey of 6,11-bis(3-carbazol-9-ylcarbazol-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?
The InChIKey is TVHBQNXTNYHGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58BN5O/c1-3-24-59(25-4-1)66-28-7-8-30-68(66)61-52-80(69-31-10-9-29-67(69)60-26-5-2-6-27-60)96-82(53-61)97-81-58-65(101-88-43-22-16-37-75(88)77-55-63(47-50-90(77)101)99-85-40-19-13-34-72(85)73-35-14-20-41-86(73)99)57-79-78-56-64(48-51-91(78)102(95(79)81)92-44-23-45-93(103-96)94(92)97)100-87-42-21-15-36-74(87)76-54-62(46-49-89(76)100)98-83-38-17-11-32-70(83)71-33-12-18-39-84(71)98/h1-58H.
What are the key properties of 6,11-bis(3-carbazol-9-ylcarbazol-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?
6,11-bis(3-carbazol-9-ylcarbazol-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 has a molecular weight of 1308.37 g/mol, XLogP of 22.78, 8 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)-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 is sourced from PubChem (CID 155637164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).