2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole

C68H44ClN7 — CID 157469251

IUPAC2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
SMILESClc1nc(-c2ccccc2)cc(-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)cc43)n2)cc1
InChIInChI=1S/C52H33N5.C16H11ClN2/c1-3-17-34(18-4-1)42-32-43(35-19-5-2-6-20-35)54-52(53-42)57-48-30-16-11-25-40(48)41-31-50(55-44-26-12-7-21-36(44)37-22-8-13-27-45(37)55)51(33-49(41)57)56-46-28-14-9-23-38(46)39-24-10-15-29-47(39)56;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-33H;1-11H
InChIKeyBUVHPAMEANBXAK-UHFFFAOYSA-N
MW994.60 g/mol
LogP17.57
Rot. Bonds7

About 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole

2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole (PubChem CID 157469251) has the molecular formula C68H44ClN7 and a molecular weight of 994.60 g/mol. Its IUPAC name is 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole.

Molecular Properties

Compound Name2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
PubChem CID157469251
Molecular FormulaC68H44ClN7
Molecular Weight994.60 g/mol
Exact Mass993.33
IUPAC Name2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
SMILESClc1nc(-c2ccccc2)cc(-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)cc43)n2)cc1
InChIInChI=1S/C52H33N5.C16H11ClN2/c1-3-17-34(18-4-1)42-32-43(35-19-5-2-6-20-35)54-52(53-42)57-48-30-16-11-25-40(48)41-31-50(55-44-26-12-7-21-36(44)37-22-8-13-27-45(37)55)51(33-49(41)57)56-46-28-14-9-23-38(46)39-24-10-15-29-47(39)56;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-33H;1-11H
InChIKeyBUVHPAMEANBXAK-UHFFFAOYSA-N
XLogP17.57
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.60
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422
9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
CID 59194567
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-naphthalen-1-ylcarbazole
CID 157156172
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole
CID 88559195
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 121432065
7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 70851639
9-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)benzo[b]carbazole
CID 146375718
7-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-b]carbazole
CID 169037005
5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene
CID 121442646
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole?
The IUPAC name of 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole (CID 157469251) is 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole.
What is the SMILES notation for 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole?
The canonical SMILES for 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole is Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)cc43)n2)cc1.
What is the InChIKey of 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole?
The InChIKey is BUVHPAMEANBXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5.C16H11ClN2/c1-3-17-34(18-4-1)42-32-43(35-19-5-2-6-20-35)54-52(53-42)57-48-30-16-11-25-40(48)41-31-50(55-44-26-12-7-21-36(44)37-22-8-13-27-45(37)55)51(33-49(41)57)56-46-28-14-9-23-38(46)39-24-10-15-29-47(39)56;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-33H;1-11H.
What are the key properties of 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole?
2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole has a molecular weight of 994.60 g/mol, XLogP of 17.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole is sourced from PubChem (CID 157469251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).