11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole

C61H42N4 — CID 90050448

IUPAC11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(-c2ccc4c(c2)c2ccccc2n4-c2nccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n2)ccc1n3-c1ccccc1
InChIInChI=1S/C61H42N4/c1-61(2)53-22-11-9-20-47(53)49-38-59-52(37-54(49)61)51-36-44(28-30-57(51)64(59)46-18-7-4-8-19-46)43-29-31-58-50(35-43)48-21-10-12-23-56(48)65(58)60-62-33-32-55(63-60)45-17-13-16-42(34-45)41-26-24-40(25-27-41)39-14-5-3-6-15-39/h3-38H,1-2H3
InChIKeyRJFQJWHJIREPNH-UHFFFAOYSA-N
MW831.04 g/mol
LogP15.65
Rot. Bonds6

About 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole

11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole (PubChem CID 90050448) has the molecular formula C61H42N4 and a molecular weight of 831.04 g/mol. Its IUPAC name is 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole.

Molecular Properties

Compound Name11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole
PubChem CID90050448
Molecular FormulaC61H42N4
Molecular Weight831.04 g/mol
Exact Mass830.34
IUPAC Name11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(-c2ccc4c(c2)c2ccccc2n4-c2nccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n2)ccc1n3-c1ccccc1
InChIInChI=1S/C61H42N4/c1-61(2)53-22-11-9-20-47(53)49-38-59-52(37-54(49)61)51-36-44(28-30-57(51)64(59)46-18-7-4-8-19-46)43-29-31-58-50(35-43)48-21-10-12-23-56(48)65(58)60-62-33-32-55(63-60)45-17-13-16-42(34-45)41-26-24-40(25-27-41)39-14-5-3-6-15-39/h3-38H,1-2H3
InChIKeyRJFQJWHJIREPNH-UHFFFAOYSA-N
XLogP15.65
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-5-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole
CID 71235175
5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 71234809
5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 134237084
3-(3-carbazol-9-ylphenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;7,7-dimethyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;triphenyl-[3-[2-(2-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]silane
CID 160941476
5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121465317
7,7-dimethyl-2-(9-phenylcarbazol-3-yl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole
CID 130209432
3,9-diphenyl-6-[9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazol-3-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazole
CID 158736028
3-(9-phenylcarbazol-2-yl)-9-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 118028979
5-(4,6-diphenylpyrimidin-2-yl)-7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 90226957
2-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118083964
7,7-dimethyl-5-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;5-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[4-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 157086336
9-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-yl]carbazole;9-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-(3-triphenylen-2-ylphenyl)pyrimidin-2-yl]carbazole
CID 161255304

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole?
The IUPAC name of 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole (CID 90050448) is 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole.
What is the SMILES notation for 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole?
The canonical SMILES for 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1cc(-c2ccc4c(c2)c2ccccc2n4-c2nccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n2)ccc1n3-c1ccccc1.
What is the InChIKey of 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole?
The InChIKey is RJFQJWHJIREPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N4/c1-61(2)53-22-11-9-20-47(53)49-38-59-52(37-54(49)61)51-36-44(28-30-57(51)64(59)46-18-7-4-8-19-46)43-29-31-58-50(35-43)48-21-10-12-23-56(48)65(58)60-62-33-32-55(63-60)45-17-13-16-42(34-45)41-26-24-40(25-27-41)39-14-5-3-6-15-39/h3-38H,1-2H3.
What are the key properties of 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole?
11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole has a molecular weight of 831.04 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole is sourced from PubChem (CID 90050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).