2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine

C45H32N2S — CID 126614575

IUPAC2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)cc2)cc1
InChIInChI=1S/C45H32N2S/c1-4-10-31(11-5-1)33-18-23-38(24-19-33)47(39-25-20-34(21-26-39)32-12-6-2-7-13-32)40-27-28-41-37(30-40)17-16-35-22-29-42-44(43(35)41)46-45(48-42)36-14-8-3-9-15-36/h1-30,45-46H
InChIKeyBSQKEHPRCBZZQN-UHFFFAOYSA-N
MW632.83 g/mol
LogP13.01
Rot. Bonds6

About 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine

2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine (PubChem CID 126614575) has the molecular formula C45H32N2S and a molecular weight of 632.83 g/mol. Its IUPAC name is 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine.

Molecular Properties

Compound Name2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
PubChem CID126614575
Molecular FormulaC45H32N2S
Molecular Weight632.83 g/mol
Exact Mass632.23
IUPAC Name2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)cc2)cc1
InChIInChI=1S/C45H32N2S/c1-4-10-31(11-5-1)33-18-23-38(24-19-33)47(39-25-20-34(21-26-39)32-12-6-2-7-13-32)40-27-28-41-37(30-40)17-16-35-22-29-42-44(43(35)41)46-45(48-42)36-14-8-3-9-15-36/h1-30,45-46H
InChIKeyBSQKEHPRCBZZQN-UHFFFAOYSA-N
XLogP13.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614553
9,9-dimethyl-7-[3-[4-[N-[4-[3-[4-[4-(N-[4-(2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-yl)phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-4-[2-(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-yl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine
CID 146330050
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614561
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365315
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[7-(N-(4-phenylphenyl)anilino)phenanthren-2-yl]phenanthrene-2,7-diamine
CID 59754872
9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614362
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine
CID 171456233
9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614289
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
7,14-diphenyl-3-N,3-N,10-N,10-N-tetrakis(4-phenylphenyl)naphtho[1,2-b]phenanthrene-3,10-diamine
CID 118912615

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine?
The IUPAC name of 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine (CID 126614575) is 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine.
What is the SMILES notation for 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine?
The canonical SMILES for 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)cc2)cc1.
What is the InChIKey of 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine?
The InChIKey is BSQKEHPRCBZZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2S/c1-4-10-31(11-5-1)33-18-23-38(24-19-33)47(39-25-20-34(21-26-39)32-12-6-2-7-13-32)40-27-28-41-37(30-40)17-16-35-22-29-42-44(43(35)41)46-45(48-42)36-14-8-3-9-15-36/h1-30,45-46H.
What are the key properties of 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine?
2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine has a molecular weight of 632.83 g/mol, XLogP of 13.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine is sourced from PubChem (CID 126614575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).