4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline

C69H47N5 — CID 144780414

IUPAC4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline
SMILESCC1(C)c2ccccc2-c2cc(C3=Nc4c(ccc5ccccc45)C(c4ccc(-n5c6cc(-n7c8ccccc8c8ccccc87)ccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)cc4)N3)ccc21
InChIInChI=1S/C69H47N5/c1-69(2)58-22-10-5-17-49(58)57-39-44(30-38-59(57)69)68-70-66(56-35-29-42-15-3-4-16-48(42)67(56)71-68)43-27-31-45(32-28-43)72-64-40-46(73-60-23-11-6-18-50(60)51-19-7-12-24-61(51)73)33-36-54(64)55-37-34-47(41-65(55)72)74-62-25-13-8-20-52(62)53-21-9-14-26-63(53)74/h3-41,66H,1-2H3,(H,70,71)
InChIKeyPDTFGTFXTSBVNB-UHFFFAOYSA-N
MW946.17 g/mol
LogP17.21
Rot. Bonds5

About 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline

4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline (PubChem CID 144780414) has the molecular formula C69H47N5 and a molecular weight of 946.17 g/mol. Its IUPAC name is 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline.

Molecular Properties

Compound Name4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline
PubChem CID144780414
Molecular FormulaC69H47N5
Molecular Weight946.17 g/mol
Exact Mass945.38
IUPAC Name4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline
SMILESCC1(C)c2ccccc2-c2cc(C3=Nc4c(ccc5ccccc45)C(c4ccc(-n5c6cc(-n7c8ccccc8c8ccccc87)ccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)cc4)N3)ccc21
InChIInChI=1S/C69H47N5/c1-69(2)58-22-10-5-17-49(58)57-39-44(30-38-59(57)69)68-70-66(56-35-29-42-15-3-4-16-48(42)67(56)71-68)43-27-31-45(32-28-43)72-64-40-46(73-60-23-11-6-18-50(60)51-19-7-12-24-61(51)73)33-36-54(64)55-37-34-47(41-65(55)72)74-62-25-13-8-20-52(62)53-21-9-14-26-63(53)74/h3-41,66H,1-2H3,(H,70,71)
InChIKeyPDTFGTFXTSBVNB-UHFFFAOYSA-N
XLogP17.21
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.17
LogP ≤ 517.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

12-(9,9-dimethylfluoren-3-yl)-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502094
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
2-(9,9-dimethylfluoren-3-yl)-9-(3,5-diphenylphenyl)carbazole;2-(9,9-dimethylfluoren-3-yl)-9-naphthalen-1-ylcarbazole;2-(9,9-dimethylfluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 161236957
2-carbazol-9-yl-9-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole
CID 121274445
2-[9-(9,9-dimethylfluoren-2-yl)carbazol-2-yl]-9-(4-phenylphenyl)carbazole;2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-(4-phenylphenyl)carbazole;9-(4-naphthalen-1-ylphenyl)-2-[9-(4-naphthalen-1-ylphenyl)carbazol-2-yl]carbazole
CID 161262877
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
2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline
CID 167167261
2-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-naphthalen-2-ylcarbazole
CID 129312240
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166563534
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
9-(9,9-dimethylfluoren-2-yl)-2-triphenylen-2-ylcarbazole
CID 118919712
5-(4-fluoranthen-8-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118580618

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline?
The IUPAC name of 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline (CID 144780414) is 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline.
What is the SMILES notation for 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline?
The canonical SMILES for 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline is CC1(C)c2ccccc2-c2cc(C3=Nc4c(ccc5ccccc45)C(c4ccc(-n5c6cc(-n7c8ccccc8c8ccccc87)ccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)cc4)N3)ccc21.
What is the InChIKey of 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline?
The InChIKey is PDTFGTFXTSBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47N5/c1-69(2)58-22-10-5-17-49(58)57-39-44(30-38-59(57)69)68-70-66(56-35-29-42-15-3-4-16-48(42)67(56)71-68)43-27-31-45(32-28-43)72-64-40-46(73-60-23-11-6-18-50(60)51-19-7-12-24-61(51)73)33-36-54(64)55-37-34-47(41-65(55)72)74-62-25-13-8-20-52(62)53-21-9-14-26-63(53)74/h3-41,66H,1-2H3,(H,70,71).
What are the key properties of 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline?
4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline has a molecular weight of 946.17 g/mol, XLogP of 17.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline is sourced from PubChem (CID 144780414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).