9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C45H33N3S — CID 126614289

IUPAC9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESC1=C(c2ccc3ccccc3c2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)NC1c1ccc2ccccc2c1
InChIInChI=1S/C45H33N3S/c1-2-10-31(11-3-1)45-48-43-41(49-45)23-21-30-16-17-34-26-37(20-22-38(34)42(30)43)44-46-39(35-18-14-28-8-4-6-12-32(28)24-35)27-40(47-44)36-19-15-29-9-5-7-13-33(29)25-36/h1-27,39,44-48H
InChIKeyFZIPRQXFORZHRH-UHFFFAOYSA-N
MW647.85 g/mol
LogP11.49
Rot. Bonds4

About 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614289) has the molecular formula C45H33N3S and a molecular weight of 647.85 g/mol. Its IUPAC name is 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID126614289
Molecular FormulaC45H33N3S
Molecular Weight647.85 g/mol
Exact Mass647.24
IUPAC Name9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESC1=C(c2ccc3ccccc3c2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)NC1c1ccc2ccccc2c1
InChIInChI=1S/C45H33N3S/c1-2-10-31(11-3-1)45-48-43-41(49-45)23-21-30-16-17-34-26-37(20-22-38(34)42(30)43)44-46-39(35-18-14-28-8-4-6-12-32(28)24-35)27-40(47-44)36-19-15-29-9-5-7-13-33(29)25-36/h1-27,39,44-48H
InChIKeyFZIPRQXFORZHRH-UHFFFAOYSA-N
XLogP11.49
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 511.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
CID 126614575
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365315
1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole
CID 126614478
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156400
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 126614462
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-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
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

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 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) is 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is C1=C(c2ccc3ccccc3c2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)NC1c1ccc2ccccc2c1.
What is the InChIKey of 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is FZIPRQXFORZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3S/c1-2-10-31(11-3-1)45-48-43-41(49-45)23-21-30-16-17-34-26-37(20-22-38(34)42(30)43)44-46-39(35-18-14-28-8-4-6-12-32(28)24-35)27-40(47-44)36-19-15-29-9-5-7-13-33(29)25-36/h1-27,39,44-48H.
What are the key properties of 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 647.85 g/mol, XLogP of 11.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).