9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole

C42H26BNO — CID 140863404

IUPAC9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole
SMILESc1ccc2c(c1)B(c1ccc(-n3c4ccccc4c4ccccc43)cc1)c1ccccc1-c1c-2ccc2oc3ccccc3c12
InChIInChI=1S/C42H26BNO/c1-6-16-35-29(11-1)32-25-26-40-42(34-15-5-10-20-39(34)45-40)41(32)33-14-2-7-17-36(33)43(35)27-21-23-28(24-22-27)44-37-18-8-3-12-30(37)31-13-4-9-19-38(31)44/h1-26H
InChIKeyPPZPDCUJDYBHJX-UHFFFAOYSA-N
MW571.49 g/mol
LogP8.85
Rot. Bonds2

About 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole

9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole (PubChem CID 140863404) has the molecular formula C42H26BNO and a molecular weight of 571.49 g/mol. Its IUPAC name is 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole
PubChem CID140863404
Molecular FormulaC42H26BNO
Molecular Weight571.49 g/mol
Exact Mass571.21
IUPAC Name9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole
SMILESc1ccc2c(c1)B(c1ccc(-n3c4ccccc4c4ccccc43)cc1)c1ccccc1-c1c-2ccc2oc3ccccc3c12
InChIInChI=1S/C42H26BNO/c1-6-16-35-29(11-1)32-25-26-40-42(34-15-5-10-20-39(34)45-40)41(32)33-14-2-7-17-36(33)43(35)27-21-23-28(24-22-27)44-37-18-8-3-12-30(37)31-13-4-9-19-38(31)44/h1-26H
InChIKeyPPZPDCUJDYBHJX-UHFFFAOYSA-N
XLogP8.85
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole with MolForge

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Related Compounds

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CID 59147574
22-(9-phenylcarbazol-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
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N-(4-carbazol-9-ylphenyl)-N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)phenyl]-4-phenylaniline
CID 149051843
15-fluoranthen-8-yl-4-phenyl-24-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678050
15,24-diphenyl-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole?
The IUPAC name of 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole (CID 140863404) is 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole.
What is the SMILES notation for 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole?
The canonical SMILES for 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole is c1ccc2c(c1)B(c1ccc(-n3c4ccccc4c4ccccc43)cc1)c1ccccc1-c1c-2ccc2oc3ccccc3c12.
What is the InChIKey of 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole?
The InChIKey is PPZPDCUJDYBHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BNO/c1-6-16-35-29(11-1)32-25-26-40-42(34-15-5-10-20-39(34)45-40)41(32)33-14-2-7-17-36(33)43(35)27-21-23-28(24-22-27)44-37-18-8-3-12-30(37)31-13-4-9-19-38(31)44/h1-26H.
What are the key properties of 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole?
9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole has a molecular weight of 571.49 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole is sourced from PubChem (CID 140863404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).