5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole

C45H31N3 — CID 161250463

IUPAC5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H31N3/c1-45(2)38-18-10-8-16-33(38)34-22-20-32(26-39(34)45)43-37-25-31(28-12-4-3-5-13-28)21-23-40(37)46-44(47-43)48-41-19-11-9-17-35(41)36-24-29-14-6-7-15-30(29)27-42(36)48/h3-27H,1-2H3/i3D,4D,5D,12D,13D
InChIKeyFBCCQGYMSLXQKS-OIJFHDJBSA-N
MW618.79 g/mol
LogP11.52
Rot. Bonds3

About 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole

5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole (PubChem CID 161250463) has the molecular formula C45H31N3 and a molecular weight of 618.79 g/mol. Its IUPAC name is 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole
PubChem CID161250463
Molecular FormulaC45H31N3
Molecular Weight618.79 g/mol
Exact Mass618.28
IUPAC Name5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H31N3/c1-45(2)38-18-10-8-16-33(38)34-22-20-32(26-39(34)45)43-37-25-31(28-12-4-3-5-13-28)21-23-40(37)46-44(47-43)48-41-19-11-9-17-35(41)36-24-29-14-6-7-15-30(29)27-42(36)48/h3-27H,1-2H3/i3D,4D,5D,12D,13D
InChIKeyFBCCQGYMSLXQKS-OIJFHDJBSA-N
XLogP11.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 146874125
5-[4-(9,9-dimethylfluoren-1-yl)-6-phenylquinazolin-2-yl]benzo[b]carbazole
CID 139362284
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
5-(4-dibenzofuran-3-yl-6,7-diphenylquinazolin-2-yl)benzo[b]carbazole;5-[4-(9,9-dimethylfluoren-2-yl)-6-phenylquinazolin-2-yl]benzo[b]carbazole;5-[6-phenyl-4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]benzo[b]carbazole
CID 158111502
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
3,6-bis(9-phenylcarbazol-3-yl)-9-[4-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-6-yl]carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]carbazole
CID 158717562
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
5-[4-(11,11-dimethylbenzo[b]fluoren-6-yl)quinazolin-2-yl]benzo[b]carbazole
CID 139361885
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523
5-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361806
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;16-(4-naphthalen-2-ylquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 158538438

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole?
The IUPAC name of 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole (CID 161250463) is 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole?
The canonical SMILES for 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3c2)c([2H])c1[2H].
What is the InChIKey of 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole?
The InChIKey is FBCCQGYMSLXQKS-OIJFHDJBSA-N. The full InChI is InChI=1S/C45H31N3/c1-45(2)38-18-10-8-16-33(38)34-22-20-32(26-39(34)45)43-37-25-31(28-12-4-3-5-13-28)21-23-40(37)46-44(47-43)48-41-19-11-9-17-35(41)36-24-29-14-6-7-15-30(29)27-42(36)48/h3-27H,1-2H3/i3D,4D,5D,12D,13D.
What are the key properties of 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole?
5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole has a molecular weight of 618.79 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole is sourced from PubChem (CID 161250463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).