12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole

C61H42N4 — CID 145370545

IUPAC12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1cc(-c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C61H42N4/c1-61(2)50-27-15-12-25-46(50)58-51(61)37-48(42-32-35-56-49(36-42)45-24-13-16-28-54(45)64(56)43-22-10-5-11-23-43)57-47-26-14-17-29-55(47)65(59(57)58)44-33-30-40(31-34-44)53-38-52(39-18-6-3-7-19-39)62-60(63-53)41-20-8-4-9-21-41/h3-38H,1-2H3
InChIKeyIHXGVCKDNFKUBR-UHFFFAOYSA-N
MW831.04 g/mol
LogP15.65
Rot. Bonds6

About 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole

12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole (PubChem CID 145370545) has the molecular formula C61H42N4 and a molecular weight of 831.04 g/mol. Its IUPAC name is 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole
PubChem CID145370545
Molecular FormulaC61H42N4
Molecular Weight831.04 g/mol
Exact Mass830.34
IUPAC Name12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1cc(-c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C61H42N4/c1-61(2)50-27-15-12-25-46(50)58-51(61)37-48(42-32-35-56-49(36-42)45-24-13-16-28-54(45)64(56)43-22-10-5-11-23-43)57-47-26-14-17-29-55(47)65(59(57)58)44-33-30-40(31-34-44)53-38-52(39-18-6-3-7-19-39)62-60(63-53)41-20-8-4-9-21-41/h3-38H,1-2H3
InChIKeyIHXGVCKDNFKUBR-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

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635681
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635840
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510065
3-[9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158207100
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118488652
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole;3-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]-9-phenylcarbazole;9-[3-[6-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-5-(4-phenylphenyl)phenyl]carbazole
CID 159446739
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509965
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300
4-(9,9-dimethylfluoren-3-yl)-2-(4,6-diphenylpyrimidin-2-yl)-9-phenylcarbazole
CID 162775342
9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[4-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-4,6-diphenylpyrimidine
CID 163717991
12-[4-[2,6-bis[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630670

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole?
The IUPAC name of 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole (CID 145370545) is 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole.
What is the SMILES notation for 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole?
The canonical SMILES for 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole is CC1(C)c2ccccc2-c2c1cc(-c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21.
What is the InChIKey of 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole?
The InChIKey is IHXGVCKDNFKUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N4/c1-61(2)50-27-15-12-25-46(50)58-51(61)37-48(42-32-35-56-49(36-42)45-24-13-16-28-54(45)64(56)43-22-10-5-11-23-43)57-47-26-14-17-29-55(47)65(59(57)58)44-33-30-40(31-34-44)53-38-52(39-18-6-3-7-19-39)62-60(63-53)41-20-8-4-9-21-41/h3-38H,1-2H3.
What are the key properties of 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole?
12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]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 12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole is sourced from PubChem (CID 145370545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).