12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole

C61H42N4 — CID 163521531

IUPAC12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole
SMILESCC12c3c(c4ccccc4n3-c3nc(-c4cccc(-c5ccc6ccccc6c5)c4)cc(-c4cccc(-c5ccc6ccccc6c5)c4)n3)C=CC1c1ccccc1N2c1ccccc1
InChIInChI=1S/C61H42N4/c1-61-54(53-26-10-12-28-58(53)65(61)50-23-3-2-4-24-50)34-33-52-51-25-9-11-27-57(51)64(59(52)61)60-62-55(48-21-13-19-44(37-48)46-31-29-40-15-5-7-17-42(40)35-46)39-56(63-60)49-22-14-20-45(38-49)47-32-30-41-16-6-8-18-43(41)36-47/h2-39,54H,1H3
InChIKeyDLFSZSYFAJZMEG-UHFFFAOYSA-N
MW831.03 g/mol
LogP15.57
Rot. Bonds6

About 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole

12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole (PubChem CID 163521531) has the molecular formula C61H42N4 and a molecular weight of 831.03 g/mol. Its IUPAC name is 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole
PubChem CID163521531
Molecular FormulaC61H42N4
Molecular Weight831.03 g/mol
Exact Mass830.34
IUPAC Name12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole
SMILESCC12c3c(c4ccccc4n3-c3nc(-c4cccc(-c5ccc6ccccc6c5)c4)cc(-c4cccc(-c5ccc6ccccc6c5)c4)n3)C=CC1c1ccccc1N2c1ccccc1
InChIInChI=1S/C61H42N4/c1-61-54(53-26-10-12-28-58(53)65(61)50-23-3-2-4-24-50)34-33-52-51-25-9-11-27-57(51)64(59(52)61)60-62-55(48-21-13-19-44(37-48)46-31-29-40-15-5-7-17-42(40)35-46)39-56(63-60)49-22-14-20-45(38-49)47-32-30-41-16-6-8-18-43(41)36-47/h2-39,54H,1H3
InChIKeyDLFSZSYFAJZMEG-UHFFFAOYSA-N
XLogP15.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.03
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
3-[9-(4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241512
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668
2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 58511315
22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 162192414
9-[4-[3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole
CID 58943227
5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole
CID 143850654
2-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;2-[9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 159640568
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414
2-[3-[4-naphthalen-2-yl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 137401845
5-[6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]benzo[b]carbazole
CID 134603706

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole?
The IUPAC name of 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole (CID 163521531) is 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole?
The canonical SMILES for 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole is CC12c3c(c4ccccc4n3-c3nc(-c4cccc(-c5ccc6ccccc6c5)c4)cc(-c4cccc(-c5ccc6ccccc6c5)c4)n3)C=CC1c1ccccc1N2c1ccccc1.
What is the InChIKey of 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole?
The InChIKey is DLFSZSYFAJZMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N4/c1-61-54(53-26-10-12-28-58(53)65(61)50-23-3-2-4-24-50)34-33-52-51-25-9-11-27-57(51)64(59(52)61)60-62-55(48-21-13-19-44(37-48)46-31-29-40-15-5-7-17-42(40)35-46)39-56(63-60)49-22-14-20-45(38-49)47-32-30-41-16-6-8-18-43(41)36-47/h2-39,54H,1H3.
What are the key properties of 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole?
12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole has a molecular weight of 831.03 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole is sourced from PubChem (CID 163521531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).