9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole

C100H61ClN8 — CID 126632889

IUPAC9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
SMILESClc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)n1
InChIInChI=1S/C100H61ClN8/c101-100-102-98(108-94-49-41-66(62-37-45-90-78(53-62)74-29-13-17-33-86(74)104(90)70-21-5-1-6-22-70)57-82(94)83-58-67(42-50-95(83)108)63-38-46-91-79(54-63)75-30-14-18-34-87(75)105(91)71-23-7-2-8-24-71)61-99(103-100)109-96-51-43-68(64-39-47-92-80(55-64)76-31-15-19-35-88(76)106(92)72-25-9-3-10-26-72)59-84(96)85-60-69(44-52-97(85)109)65-40-48-93-81(56-65)77-32-16-20-36-89(77)107(93)73-27-11-4-12-28-73/h1-61H
InChIKeyVPDHPAYHGFPKRJ-UHFFFAOYSA-N
MW1410.10 g/mol
LogP26.38
Rot. Bonds10

About 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole

9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole (PubChem CID 126632889) has the molecular formula C100H61ClN8 and a molecular weight of 1410.10 g/mol. Its IUPAC name is 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
PubChem CID126632889
Molecular FormulaC100H61ClN8
Molecular Weight1410.10 g/mol
Exact Mass1408.47
IUPAC Name9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
SMILESClc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)n1
InChIInChI=1S/C100H61ClN8/c101-100-102-98(108-94-49-41-66(62-37-45-90-78(53-62)74-29-13-17-33-86(74)104(90)70-21-5-1-6-22-70)57-82(94)83-58-67(42-50-95(83)108)63-38-46-91-79(54-63)75-30-14-18-34-87(75)105(91)71-23-7-2-8-24-71)61-99(103-100)109-96-51-43-68(64-39-47-92-80(55-64)76-31-15-19-35-88(76)106(92)72-25-9-3-10-26-72)59-84(96)85-60-69(44-52-97(85)109)65-40-48-93-81(56-65)77-32-16-20-36-89(77)107(93)73-27-11-4-12-28-73/h1-61H
InChIKeyVPDHPAYHGFPKRJ-UHFFFAOYSA-N
XLogP26.38
TPSA55.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.10
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-[2,6-bis[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]pyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole;9-[4,6-bis[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole
CID 158402871
3-(4-chlorophenyl)-9-phenylcarbazole
CID 59365524
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
4-[2-chloro-6-[4-(9-phenylcarbazol-3-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144600879
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
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535

Frequently Asked Questions

What is the IUPAC name of 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole (CID 126632889) is 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole is Clc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)n1.
What is the InChIKey of 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is VPDHPAYHGFPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H61ClN8/c101-100-102-98(108-94-49-41-66(62-37-45-90-78(53-62)74-29-13-17-33-86(74)104(90)70-21-5-1-6-22-70)57-82(94)83-58-67(42-50-95(83)108)63-38-46-91-79(54-63)75-30-14-18-34-87(75)105(91)71-23-7-2-8-24-71)61-99(103-100)109-96-51-43-68(64-39-47-92-80(55-64)76-31-15-19-35-88(76)106(92)72-25-9-3-10-26-72)59-84(96)85-60-69(44-52-97(85)109)65-40-48-93-81(56-65)77-32-16-20-36-89(77)107(93)73-27-11-4-12-28-73/h1-61H.
What are the key properties of 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 1410.10 g/mol, XLogP of 26.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 126632889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).