9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one

C47H33N3OS — CID 171448254

IUPAC9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)sc4nc(=O)c6ccccc6n45)cc3)cc21
InChIInChI=1S/C47H33N3OS/c1-47(2)40-14-8-6-12-37(40)38-26-25-36(29-41(38)47)49(34-21-16-31(17-22-34)30-10-4-3-5-11-30)35-23-18-32(19-24-35)33-20-27-43-44(28-33)52-46-48-45(51)39-13-7-9-15-42(39)50(43)46/h3-29H,1-2H3
InChIKeyNMXVVCUMFCTIKT-UHFFFAOYSA-N
MW687.87 g/mol
LogP12.17
Rot. Bonds5

About 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one

9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one (PubChem CID 171448254) has the molecular formula C47H33N3OS and a molecular weight of 687.87 g/mol. Its IUPAC name is 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one.

Molecular Properties

Compound Name9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one
PubChem CID171448254
Molecular FormulaC47H33N3OS
Molecular Weight687.87 g/mol
Exact Mass687.23
IUPAC Name9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)sc4nc(=O)c6ccccc6n45)cc3)cc21
InChIInChI=1S/C47H33N3OS/c1-47(2)40-14-8-6-12-37(40)38-26-25-36(29-41(38)47)49(34-21-16-31(17-22-34)30-10-4-3-5-11-30)35-23-18-32(19-24-35)33-20-27-43-44(28-33)52-46-48-45(51)39-13-7-9-15-42(39)50(43)46/h3-29H,1-2H3
InChIKeyNMXVVCUMFCTIKT-UHFFFAOYSA-N
XLogP12.17
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-yl)phenyl]-9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 170281214
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine
CID 164839349
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170281051
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 58050517
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 159828144
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;propane
CID 145262951
9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 67964234
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155303624
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599

Frequently Asked Questions

What is the IUPAC name of 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one?
The IUPAC name of 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one (CID 171448254) is 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one.
What is the SMILES notation for 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one?
The canonical SMILES for 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)sc4nc(=O)c6ccccc6n45)cc3)cc21.
What is the InChIKey of 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one?
The InChIKey is NMXVVCUMFCTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3OS/c1-47(2)40-14-8-6-12-37(40)38-26-25-36(29-41(38)47)49(34-21-16-31(17-22-34)30-10-4-3-5-11-30)35-23-18-32(19-24-35)33-20-27-43-44(28-33)52-46-48-45(51)39-13-7-9-15-42(39)50(43)46/h3-29H,1-2H3.
What are the key properties of 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one?
9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one has a molecular weight of 687.87 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one is sourced from PubChem (CID 171448254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).