3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole

C61H46N4 — CID 67953539

IUPAC3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc(N3c4ccccc4C4C=C(C5=CC=C6C(C5)c5ccccc5N6c5ccccc5)C=CC43)cc21
InChIInChI=1S/C61H46N4/c1-61(2)52-36-43(60-62-54(39-16-6-3-7-17-39)38-55(63-60)40-18-8-4-9-19-40)26-30-46(52)47-31-29-45(37-53(47)61)65-57-25-15-13-23-49(57)51-35-42(28-33-59(51)65)41-27-32-58-50(34-41)48-22-12-14-24-56(48)64(58)44-20-10-5-11-21-44/h3-33,35-38,50-51,59H,34H2,1-2H3
InChIKeyBBOPUYTVGNANEV-UHFFFAOYSA-N
MW835.07 g/mol
LogP15.03
Rot. Bonds6

About 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole

3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole (PubChem CID 67953539) has the molecular formula C61H46N4 and a molecular weight of 835.07 g/mol. Its IUPAC name is 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole.

Molecular Properties

Compound Name3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole
PubChem CID67953539
Molecular FormulaC61H46N4
Molecular Weight835.07 g/mol
Exact Mass834.37
IUPAC Name3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc(N3c4ccccc4C4C=C(C5=CC=C6C(C5)c5ccccc5N6c5ccccc5)C=CC43)cc21
InChIInChI=1S/C61H46N4/c1-61(2)52-36-43(60-62-54(39-16-6-3-7-17-39)38-55(63-60)40-18-8-4-9-19-40)26-30-46(52)47-31-29-45(37-53(47)61)65-57-25-15-13-23-49(57)51-35-42(28-33-59(51)65)41-27-32-58-50(34-41)48-22-12-14-24-56(48)64(58)44-20-10-5-11-21-44/h3-33,35-38,50-51,59H,34H2,1-2H3
InChIKeyBBOPUYTVGNANEV-UHFFFAOYSA-N
XLogP15.03
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.07
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 149382960
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 167186001
2-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethyl-10-phenylacridine
CID 71007179
3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole
CID 145327690
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4a,9a-dihydrocarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4a,9a-dihydrocarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 157423002
7-(4,4a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 167154560
22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
CID 164962950
2,4-diphenyl-6-(7,9,9-trimethylfluoren-2-yl)pyrimidine;4,6-diphenyl-2-(7,9,9-trimethylfluoren-2-yl)pyrimidine;4-methyl-2,6-diphenylpyridine;4-(3-methylphenyl)-2,6-diphenylpyridine;4-(4-methylphenyl)-2,6-diphenylpyridine
CID 162061820
N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline
CID 170279613
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456080

Frequently Asked Questions

What is the IUPAC name of 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole?
The IUPAC name of 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole (CID 67953539) is 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole.
What is the SMILES notation for 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole?
The canonical SMILES for 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole is CC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc(N3c4ccccc4C4C=C(C5=CC=C6C(C5)c5ccccc5N6c5ccccc5)C=CC43)cc21.
What is the InChIKey of 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole?
The InChIKey is BBOPUYTVGNANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N4/c1-61(2)52-36-43(60-62-54(39-16-6-3-7-17-39)38-55(63-60)40-18-8-4-9-19-40)26-30-46(52)47-31-29-45(37-53(47)61)65-57-25-15-13-23-49(57)51-35-42(28-33-59(51)65)41-27-32-58-50(34-41)48-22-12-14-24-56(48)64(58)44-20-10-5-11-21-44/h3-33,35-38,50-51,59H,34H2,1-2H3.
What are the key properties of 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole?
3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole has a molecular weight of 835.07 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4,4a-dihydrocarbazole is sourced from PubChem (CID 67953539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).