2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline

C57H40N4 — CID 144780462

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline
SMILESCC1(C)c2ccccc2-c2ccc(C3N=C(n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c4ccc5ccccc5c4N3)cc21
InChIInChI=1S/C57H40N4/c1-57(2)48-21-11-8-18-41(48)42-28-25-38(34-49(42)57)55-58-54-40-17-7-6-14-35(40)24-29-45(54)56(59-55)61-51-23-13-10-20-44(51)47-33-37(27-31-53(47)61)36-26-30-52-46(32-36)43-19-9-12-22-50(43)60(52)39-15-4-3-5-16-39/h3-34,55,58H,1-2H3
InChIKeyBBHMORABAZLLKM-UHFFFAOYSA-N
MW780.98 g/mol
LogP14.44
Rot. Bonds3

About 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline

2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline (PubChem CID 144780462) has the molecular formula C57H40N4 and a molecular weight of 780.98 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline
PubChem CID144780462
Molecular FormulaC57H40N4
Molecular Weight780.98 g/mol
Exact Mass780.33
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline
SMILESCC1(C)c2ccccc2-c2ccc(C3N=C(n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c4ccc5ccccc5c4N3)cc21
InChIInChI=1S/C57H40N4/c1-57(2)48-21-11-8-18-41(48)42-28-25-38(34-49(42)57)55-58-54-40-17-7-6-14-35(40)24-29-45(54)56(59-55)61-51-23-13-10-20-44(51)47-33-37(27-31-53(47)61)36-26-30-52-46(32-36)43-19-9-12-22-50(43)60(52)39-15-4-3-5-16-39/h3-34,55,58H,1-2H3
InChIKeyBBHMORABAZLLKM-UHFFFAOYSA-N
XLogP14.44
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[9,9-dimethyl-7-[6-(9-phenylcarbazol-3-yl)naphthalen-2-yl]fluoren-2-yl]naphthalen-2-yl]-9-phenylcarbazole
CID 59236707
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-[4-[6-[3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]carbazole
CID 126480816
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-naphthalen-1-ylphenyl]-9-(4-phenylphenyl)carbazole;3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-9-(4-phenylphenyl)carbazole;9-phenyl-3-[3-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158437914
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163801693
9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole;9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylcarbazol-3-yl]-6-naphthalen-2-ylcarbazole
CID 162081661
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenanthren-9-ylcarbazol-3-yl)-9-phenylcarbazole
CID 158224432
3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306698
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
3-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-9-(6-phenylnaphthalen-2-yl)carbazole;3-[4-[9-(6-phenylnaphthalen-2-yl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 160879378
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 158012983
3-(9-cyclohexylcarbazol-3-yl)-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
CID 161280726
3-[4-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]phenyl]-9-phenylcarbazole
CID 59236549

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline (CID 144780462) is 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline is CC1(C)c2ccccc2-c2ccc(C3N=C(n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c4ccc5ccccc5c4N3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline?
The InChIKey is BBHMORABAZLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4/c1-57(2)48-21-11-8-18-41(48)42-28-25-38(34-49(42)57)55-58-54-40-17-7-6-14-35(40)24-29-45(54)56(59-55)61-51-23-13-10-20-44(51)47-33-37(27-31-53(47)61)36-26-30-52-46(32-36)43-19-9-12-22-50(43)60(52)39-15-4-3-5-16-39/h3-34,55,58H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline?
2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline has a molecular weight of 780.98 g/mol, XLogP of 14.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,2-dihydrobenzo[h]quinazoline is sourced from PubChem (CID 144780462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).