2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C42H34N4S — CID 126614553

IUPAC2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)S7)c4)N3)c2)cc1
InChIInChI=1S/C42H34N4S/c1-4-11-27(12-5-1)31-17-10-18-33(25-31)40-44-39(29-13-6-2-7-14-29)45-41(46-40)34-21-23-35-32(26-34)20-19-28-22-24-36-38(37(28)35)43-42(47-36)30-15-8-3-9-16-30/h1-26,39-46H
InChIKeyZBRQLXSEVSWUNS-UHFFFAOYSA-N
MW626.83 g/mol
LogP10.06
Rot. Bonds5

About 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614553) has the molecular formula C42H34N4S and a molecular weight of 626.83 g/mol. Its IUPAC name is 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID126614553
Molecular FormulaC42H34N4S
Molecular Weight626.83 g/mol
Exact Mass626.25
IUPAC Name2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)S7)c4)N3)c2)cc1
InChIInChI=1S/C42H34N4S/c1-4-11-27(12-5-1)31-17-10-18-33(25-31)40-44-39(29-13-6-2-7-14-29)45-41(46-40)34-21-23-35-32(26-34)20-19-28-22-24-36-38(37(28)35)43-42(47-36)30-15-8-3-9-16-30/h1-26,39-46H
InChIKeyZBRQLXSEVSWUNS-UHFFFAOYSA-N
XLogP10.06
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
CID 126614575
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
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
9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365389
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
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
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-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole
CID 145381166
2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126613502
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145303177
9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365455

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 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) is 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)S7)c4)N3)c2)cc1.
What is the InChIKey of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is ZBRQLXSEVSWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4S/c1-4-11-27(12-5-1)31-17-10-18-33(25-31)40-44-39(29-13-6-2-7-14-29)45-41(46-40)34-21-23-35-32(26-34)20-19-28-22-24-36-38(37(28)35)43-42(47-36)30-15-8-3-9-16-30/h1-26,39-46H.
What are the key properties of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 626.83 g/mol, XLogP of 10.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).