7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole

C69H40ClN7O — CID 126632893

IUPAC7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
SMILESClc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)nc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)n1
InChIInChI=1S/C69H40ClN7O/c70-67-71-68(73-69(72-67)77-59-25-13-9-21-49(59)55-39-56-50-22-10-14-26-65(50)78-66(56)40-64(55)77)76-62-33-29-43(41-27-31-60-51(35-41)47-19-7-11-23-57(47)74(60)45-15-3-1-4-16-45)37-53(62)54-38-44(30-34-63(54)76)42-28-32-61-52(36-42)48-20-8-12-24-58(48)75(61)46-17-5-2-6-18-46/h1-40H
InChIKeyZNPUOBQPNBIMHG-UHFFFAOYSA-N
MW1018.58 g/mol
LogP18.15
Rot. Bonds6

About 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole

7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 126632893) has the molecular formula C69H40ClN7O and a molecular weight of 1018.58 g/mol. Its IUPAC name is 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
PubChem CID126632893
Molecular FormulaC69H40ClN7O
Molecular Weight1018.58 g/mol
Exact Mass1017.30
IUPAC Name7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
SMILESClc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)nc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)n1
InChIInChI=1S/C69H40ClN7O/c70-67-71-68(73-69(72-67)77-59-25-13-9-21-49(59)55-39-56-50-22-10-14-26-65(50)78-66(56)40-64(55)77)76-62-33-29-43(41-27-31-60-51(35-41)47-19-7-11-23-57(47)74(60)45-15-3-1-4-16-45)37-53(62)54-38-44(30-34-63(54)76)42-28-32-61-52(36-42)48-20-8-12-24-58(48)75(61)46-17-5-2-6-18-46/h1-40H
InChIKeyZNPUOBQPNBIMHG-UHFFFAOYSA-N
XLogP18.15
TPSA71.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.58
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(3-dibenzofuran-2-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632674
7-[4,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 126632681
7-phenyl-10-[4-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 134223336
7-[4-(4-carbazol-9-ylphenyl)phenyl]-10-phenyl-[1]benzofuro[2,3-b]carbazole
CID 167192760
2-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223413
5-(4-carbazol-9-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 169014221
7-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
CID 126632703
2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 163733499
9-[2-(3-dibenzofuran-2-ylcarbazol-9-yl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632665
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 160917779
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 140957360
7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 134237088

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole (CID 126632893) is 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole is Clc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)nc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)n1.
What is the InChIKey of 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is ZNPUOBQPNBIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H40ClN7O/c70-67-71-68(73-69(72-67)77-59-25-13-9-21-49(59)55-39-56-50-22-10-14-26-65(50)78-66(56)40-64(55)77)76-62-33-29-43(41-27-31-60-51(35-41)47-19-7-11-23-57(47)74(60)45-15-3-1-4-16-45)37-53(62)54-38-44(30-34-63(54)76)42-28-32-61-52(36-42)48-20-8-12-24-58(48)75(61)46-17-5-2-6-18-46/h1-40H.
What are the key properties of 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole?
7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 1018.58 g/mol, XLogP of 18.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-chloro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 126632893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).